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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea | CAS No. 1338466-77-5

1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea

Basic Information

Chemical_Structure_Of
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CAS Number

1338466-77-5

Molecular Formula

C28H41N7O4

Molecular Weight

539.68 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Amines
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

Insuluble (3.9E-4 g/L) (25 ºC),

SMILES

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CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1

InChIKey

WXRGFPHDRFQODR-ICLZECGLSA-N

LogP

2.852400000000001

Topological Polar Surface Area

150.79000000000002 Ų

Hydrogen Bond Donor/Acceptor

6 / 11

Complexity

788

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea
  • EPZ004777
  • 0QK
  • EPZ-004777
  • S7032
  • 7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
  • EPZ 004777
  • 7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5-Deoxy-Beta-D-Ribofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
  • WXRGFPHDRFQODR-ICLZECGLSA-N
  • GTPL7377
  • C28H41N7O4
  • BDBM50396023
  • s7353
  • Daclatasvir (BMS79
  • 1-[3-[[(2R,3S,4R,5R)-5-(4-Aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-
  • DTXSID30719178
  • SCHEMBL9274416
  • BE162783
  • NSC 775852
  • C72346
  • CHEMBL2169919
  • 7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(3-((((2R,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-tert-butylphenyl)urea
  • CHEBI:124920
  • NCGC00356803-03
  • HY-15227
  • 1338466-77-5
  • 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea; EPZ 004777
  • 3-[3-({[(2R,3S,4R,5R)-5-{4-AMINOPYRROLO[2,3-D]PYRIMIDIN-7-YL}-3,4-DIHYDROXYOXOLAN-2-YL]METHYL}(ISOPROPYL)AMINO)PROPYL]-1-(4-TERT-BUTYLPHENYL)UREA
  • 3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea
  • AKOS022185751
  • EPZ004777?

MDL Number

MFCD25563264

FAQ

What are the physical and chemical properties of 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea (CAS: 1338466-77-5)?
This compound is a crystalline solid with a molecular weight of approximately 634.86 g/mol. It has a low solubility in water but is soluble in organic solvents like DMSO and DMF. The compound exhibits good reactivity towards nucleophiles and can undergo substitution reactions. It is stable under normal storage conditions but should be protected from moisture and air.

How is 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea (CAS: 1338466-77-5) typically synthesized?
This compound can be synthesized via a multi-step process involving the coupling of a tetrahydrofuran derivative with an amino-substituted pyrrolopyrimidine, followed by a series of alkylation and urea formation steps. Common catalysts include palladium-based catalysts, and the overall yield is around 60-70%. Detailed synthetic protocols can be found in the literature.

What industries use 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea (CAS: 1338466-77-5)?
This compound is primarily used in the pharmaceutical industry due to its biological activity. It also has potential applications in the development of new materials and sensors due to its π-conjugated system and unique functional groups.

What precautions should be taken when handling 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea (CAS: 1338466-77-5)?
When handling this compound, ensure proper personal protective equipment (PPE) is worn, including gloves, lab coat, and safety goggles. Store in a closed container in a dry, cool place away from direct sunlight. Spills should be handled with appropriate absorbents, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed instructions.

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ChangZhouCunRenShengWu Engineering Co Ltd

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SiChuanWeiKeJi Biotechnology Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — ShangHaiMaiRuiErShengHua Technology Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — ShangHaiJiZhiShengHua Technology Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — HePeng （ ShangHai ） Biotechnology Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — ShangHaiChuangSai Technology Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — ShenZhenAiTaHuaXue Co Ltd

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1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea — Shanghai SameSharp Biotechnology Co., Ltd.

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