4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile

C15H19N5O — CID 163850746

IUPAC4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
SMILESCc1ncc2c(n1)n(C1CCC(C)(C#N)CC1)c(=O)n2C
InChIInChI=1S/C15H19N5O/c1-10-17-8-12-13(18-10)20(14(21)19(12)3)11-4-6-15(2,9-16)7-5-11/h8,11H,4-7H2,1-3H3
InChIKeyOUDGMSMNCNUTRQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.08
Rot. Bonds1

About 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile

4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile (PubChem CID 163850746) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
PubChem CID163850746
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
SMILESCc1ncc2c(n1)n(C1CCC(C)(C#N)CC1)c(=O)n2C
InChIInChI=1S/C15H19N5O/c1-10-17-8-12-13(18-10)20(14(21)19(12)3)11-4-6-15(2,9-16)7-5-11/h8,11H,4-7H2,1-3H3
InChIKeyOUDGMSMNCNUTRQ-UHFFFAOYSA-N
XLogP2.08
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
CID 156889831
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
CID 175712462
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
9-cyclopentyl-7-methyl-2-(piperidin-4-ylamino)purin-8-one
CID 177341135
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
8-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 177341126
3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123682

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile (CID 163850746) is 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile is Cc1ncc2c(n1)n(C1CCC(C)(C#N)CC1)c(=O)n2C.
What is the InChIKey of 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile?
The InChIKey is OUDGMSMNCNUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-10-17-8-12-13(18-10)20(14(21)19(12)3)11-4-6-15(2,9-16)7-5-11/h8,11H,4-7H2,1-3H3.
What are the key properties of 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile?
4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 163850746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).