9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

C46H52N12O4 — CID 159157917

IUPAC9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C.Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C
InChIInChI=1S/2C23H26N6O2/c2*1-14-11-18-15(5-4-10-24-18)12-17(14)26-21-25-13-19-20(27-21)29(22(30)28(19)3)16-6-8-23(2,31)9-7-16/h2*4-5,10-13,16,31H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyKKCVXHLLBRAETM-UHFFFAOYSA-N
MW837.00 g/mol
LogP7.19
Rot. Bonds6

About 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one (PubChem CID 159157917) has the molecular formula C46H52N12O4 and a molecular weight of 837.00 g/mol. Its IUPAC name is 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
PubChem CID159157917
Molecular FormulaC46H52N12O4
Molecular Weight837.00 g/mol
Exact Mass836.42
IUPAC Name9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C.Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C
InChIInChI=1S/2C23H26N6O2/c2*1-14-11-18-15(5-4-10-24-18)12-17(14)26-21-25-13-19-20(27-21)29(22(30)28(19)3)16-6-8-23(2,31)9-7-16/h2*4-5,10-13,16,31H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyKKCVXHLLBRAETM-UHFFFAOYSA-N
XLogP7.19
TPSA195.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one with MolForge

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Related Compounds

7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
CID 146273873
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 175591484
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
9-(3-hydroxy-3-methylcyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576424
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The IUPAC name of 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one (CID 159157917) is 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one is Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C.Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(O)CC1)c(=O)n2C.
What is the InChIKey of 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The InChIKey is KKCVXHLLBRAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26N6O2/c2*1-14-11-18-15(5-4-10-24-18)12-17(14)26-21-25-13-19-20(27-21)29(22(30)28(19)3)16-6-8-23(2,31)9-7-16/h2*4-5,10-13,16,31H,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one has a molecular weight of 837.00 g/mol, XLogP of 7.19, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one is sourced from PubChem (CID 159157917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).