2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile

C13H14ClN5O — CID 89239710

IUPAC2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCCC(n2c(=O)[nH]c3cnc(Cl)nc32)C1
InChIInChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-2-8(6-9)4-5-15/h7-9H,1-4,6H2,(H,17,20)
InChIKeyDDUWWNPUUJSUIO-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.42
Rot. Bonds2

About 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile

2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile (PubChem CID 89239710) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
PubChem CID89239710
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCCC(n2c(=O)[nH]c3cnc(Cl)nc32)C1
InChIInChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-2-8(6-9)4-5-15/h7-9H,1-4,6H2,(H,17,20)
InChIKeyDDUWWNPUUJSUIO-UHFFFAOYSA-N
XLogP2.42
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile
CID 71061828
9-(3-Methylbutyl)-8,9-dihydro-7H-purin-8-one
CID 53181086
2-Chloro-9-(4,4-difluorocyclohexyl)-7,9-dihydro-8H-purin-8-one
CID 155892089
2-Chloro-9-(4,4-difluoro-2-propylcyclohexyl)-7-methylpurin-8-one
CID 169646312
2-[4-[8-oxo-2-[(E)-(2-oxo-3-pyridinylidene)amino]-7H-purin-9-yl]cyclohexyl]acetonitrile
CID 145946000
7-Piperidin-4-yl-7,9-dihydro-8H-purin-8-one hydrochloride
CID 22293197
7-piperidin-4-yl-9H-purin-8-one
CID 22293198
9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 42606637
2-Chloro-9-(1-ethyl-propyl)-7,9-dihydro-purin-8-one
CID 58015786
2-cyclohexyl-9-methyl-7H-purin-8-one
CID 68007036
2-cyclohexyl-N-ethyl-N,9-dimethyl-8-oxopurine-7-carboxamide
CID 68007134
2-(3-cyclohexylpropyl)-N,N,7-trimethyl-8-oxopurine-9-carboxamide
CID 68080466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The IUPAC name of 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile (CID 89239710) is 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The canonical SMILES for 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile is N#CCC1CCCC(n2c(=O)[nH]c3cnc(Cl)nc32)C1.
What is the InChIKey of 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
The InChIKey is DDUWWNPUUJSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c14-12-16-7-10-11(18-12)19(13(20)17-10)9-3-1-2-8(6-9)4-5-15/h7-9H,1-4,6H2,(H,17,20).
What are the key properties of 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile?
2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile has a molecular weight of 291.74 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-8-oxo-7H-purin-9-yl)cyclohexyl]acetonitrile is sourced from PubChem (CID 89239710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).