9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

C23H29N7OS — CID 176919004

IUPAC9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCCS(C)(C)CC1)c(=O)n2C
InChIInChI=1S/C23H29N7OS/c1-15-12-18-19(25-9-8-24-18)13-17(15)27-22-26-14-20-21(28-22)30(23(31)29(20)2)16-6-5-10-32(3,4)11-7-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,26,27,28)
InChIKeyAKXCJOFYGRKPOQ-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.91
Rot. Bonds3

About 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (PubChem CID 176919004) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
PubChem CID176919004
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCCS(C)(C)CC1)c(=O)n2C
InChIInChI=1S/C23H29N7OS/c1-15-12-18-19(25-9-8-24-18)13-17(15)27-22-26-14-20-21(28-22)30(23(31)29(20)2)16-6-5-10-32(3,4)11-7-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,26,27,28)
InChIKeyAKXCJOFYGRKPOQ-UHFFFAOYSA-N
XLogP3.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-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
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
CID 146273873
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
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
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The IUPAC name of 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (CID 176919004) is 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCCS(C)(C)CC1)c(=O)n2C.
What is the InChIKey of 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The InChIKey is AKXCJOFYGRKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-15-12-18-19(25-9-8-24-18)13-17(15)27-22-26-14-20-21(28-22)30(23(31)29(20)2)16-6-5-10-32(3,4)11-7-16/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,26,27,28).
What are the key properties of 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one has a molecular weight of 451.60 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is sourced from PubChem (CID 176919004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).