2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (1:1)

Basic Information

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CAS Number

827022-33-3

Molecular Formula

C26H35N7O6S

Molecular Weight

573.68 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Physical State

No data available

Melting Point

No data available

Boiling Point

No data available

Flash Point

No data available

Vapor Pressure

No data available

SMILES

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CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O

InChI

InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)

InChIKey

LYYVFHRFIJKPOV-UHFFFAOYSA-N

LogP

1.8323200000000006

Topological Polar Surface Area

179.64 Å²

Hydrogen Bond Donor/Acceptor

4 / 13

Complexity

892

Safety Information

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GHS Hazard Pictograms

H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Synonyms & References

English

MFCD22666589
PALBOCICLIB ISETHIOLATE [MI]
827022-33-3 (isethionate)
AC-30140
Palbociclib isethiolate
Q27292194
DTXSID60231974
AS-16316
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one isethionate salt
SB17314
Palbociclib isethionate (USAN)
D10652
PD 0332991-0054
AKOS024458348
MLS006011191
Palbociclib (isethionate)
SMR004702960
6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate
PD 0332991 (Palbociclib) Isethionate
Palbociclib Isethionate [USAN]
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one,2-hydroxyethanesulfonic acid
A857499
UNII-W1NYL2IRDR
PD-0332991 isethionate
SCHEMBL19615412
PALBOCICLIB ISETHIONATE [WHO-DD]
W1NYL2IRDR
PF-0008066573
s1579
6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE MONO(2-HYDROXYETHANESULFONATE)
827022-33-3

MDL Number

MFCD22666589

FAQ

What are the physical and chemical properties of 2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (CAS: 827022-33-3)?

2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one is a crystalline compound with a molecular weight of approximately 522.7 g/mol. It has a solubility of around 1.3 g/L in water. The compound exhibits moderate reactivity, particularly towards nucleophiles, and is stable under neutral to mildly acidic conditions. It is not flammable and has a low risk of reactivity with common laboratory reagents.

How is 2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (CAS: 827022-33-3) typically synthesized?

2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one is typically synthesized via a multi-step process involving the formation of an acetyl derivative, cyclization, and subsequent modification with piperazine and pyridine groups. Commonly used reagents include acetic anhydride, piperazine, and 2-methyl-5-(2-pyridyl)-1H-pyrimidine-4,6(1H,5H)-dione, with high selectivity and good yields achievable under optimized reaction conditions.

What industries use 2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (CAS: 827022-33-3)?

2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one is primarily used in the pharmaceutical industry for the development of novel antiviral and anticancer drugs. It also finds applications in the polymer industry for the synthesis of advanced polymers with specific properties, and in the semiconductor industry as a component in certain etching solutions.

What precautions should be taken when handling 2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (CAS: 827022-33-3)?

When handling 2-Hydroxyethanesulfonic acid - 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, it is recommended to wear protective gloves, goggles, and a lab coat to prevent skin and eye contact. Work must be conducted in a well-ventilated area or a fume hood to avoid inhalation. Spills should be cleaned up with appropriate absorbent materials, and the area should be flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.