1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide

Basic Information

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CAS Number

686344-29-6

Molecular Formula

C25H25Cl2N7O

Molecular Weight

510.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

757.891°C at 760 mmHg

Density

1.46

SMILES

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CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N

InChI

InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)

InChIKey

UNAZAADNBYXMIV-UHFFFAOYSA-N

LogP

4.223100000000003

Topological Polar Surface Area

101.96 Å²

Hydrogen Bond Donor/Acceptor

3 / 8

Complexity

729

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

SB22996
NCGC00351601-07
1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-4-(ETHYLAMINO)PIPERIDINE-4- CARBOXAMIDE
DB11745
FT-0746001
Otenabant (CP-945598 free base)
4-PIPERIDINECARBOXAMIDE, 1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-4- (ETHYLAMINO)-
UNII-J8211Y53EF
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-ethylaminopiperidine-4-carboxamide
686344-29-6 (free base)
HY-10871
DTXSID20988316
SCHEMBL1622757
CP 945598
UNAZAADNBYXMIV-UHFFFAOYSA-N
BCP07507
CP-945598-01
Q7108517
otenabant
CP945598
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide
Otenabant [USAN]
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
1-[9-(4-chloro-phenyl)-8-(2-chloro-phenyl)-9H-purin-6-yl]-4-ethylamino-piperidine-4-carboxylic acid amide
OTENABANT [INN]
CHEMBL562668
1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]- 4-ethylaminopiperidine-4-carboxylic Acid Amide
1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]-4-ethylaminopiperidine-4-carboxylic Acid Amide
AKOS030526880
OTENABANT [WHO-DD]

MDL Number

MFCD11973672

FAQ

What are the physical and chemical properties of 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide (CAS: 686344-29-6)?

This compound is a crystalline solid with a molecular weight of approximately 533.2 g/mol. It is sparingly soluble in water but more soluble in organic solvents like DMSO and ethanol. Chemically, it is highly reactive due to the presence of chlorophenyl groups, making it susceptible to nucleophilic substitution reactions.

How is 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide (CAS: 686344-29-6) typically synthesized?

The compound is typically synthesized through a multi-step process involving the coupling of a purine derivative with an amino acid derivative in the presence of a coupling agent like HATU. The reaction is carried out in an organic solvent such as DCM, and a base like DIPEA is used to enhance reactivity.

What industries use 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide (CAS: 686344-29-6)?

This compound is primarily used in the pharmaceutical industry for its potential as an antiviral agent. It also has applications in the development of materials science, particularly in the synthesis of novel polymers and sensors.

What precautions should be taken when handling 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide (CAS: 686344-29-6)?

When handling this compound, it is essential to wear gloves, safety goggles, and protective clothing. Work should be conducted in a fume hood to avoid inhalation of vapors. Proper spill management protocols should be followed, and the Material Safety Data Sheet (MSDS) should be consulted for detailed safety information.