7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one

C20H21N7O — CID 146273873

IUPAC7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCNC1)c(=O)n2C
InChIInChI=1S/C20H21N7O/c1-12-8-16-13(4-3-6-22-16)9-15(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)14-5-7-21-10-14/h3-4,6,8-9,11,14,21H,5,7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyPPZLFMGCHSFSBZ-AWEZNQCLSA-N
MW375.44 g/mol
LogP2.26
Rot. Bonds3

About 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one

7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one (PubChem CID 146273873) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
PubChem CID146273873
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCNC1)c(=O)n2C
InChIInChI=1S/C20H21N7O/c1-12-8-16-13(4-3-6-22-16)9-15(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)14-5-7-21-10-14/h3-4,6,8-9,11,14,21H,5,7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyPPZLFMGCHSFSBZ-AWEZNQCLSA-N
XLogP2.26
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
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-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108
N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine
CID 176918997
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one?
The IUPAC name of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one (CID 146273873) is 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one.
What is the SMILES notation for 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one?
The canonical SMILES for 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one is Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCNC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one?
The InChIKey is PPZLFMGCHSFSBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N7O/c1-12-8-16-13(4-3-6-22-16)9-15(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)14-5-7-21-10-14/h3-4,6,8-9,11,14,21H,5,7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one?
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one has a molecular weight of 375.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 146273873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).