9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

C21H20FN7O — CID 176919108

IUPAC9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C13CC(C1)[C@@H](F)C3)c(=O)n2C
InChIInChI=1S/C21H20FN7O/c1-11-5-15-16(24-4-3-23-15)6-14(11)26-19-25-10-17-18(27-19)29(20(30)28(17)2)21-7-12(8-21)13(22)9-21/h3-6,10,12-13H,7-9H2,1-2H3,(H,25,26,27)/t12?,13-,21?/m0/s1
InChIKeySWKCWZDHQDZPEM-LAMFTWINSA-N
MW405.44 g/mol
LogP2.97
Rot. Bonds3

About 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (PubChem CID 176919108) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
PubChem CID176919108
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C13CC(C1)[C@@H](F)C3)c(=O)n2C
InChIInChI=1S/C21H20FN7O/c1-11-5-15-16(24-4-3-23-15)6-14(11)26-19-25-10-17-18(27-19)29(20(30)28(17)2)21-7-12(8-21)13(22)9-21/h3-6,10,12-13H,7-9H2,1-2H3,(H,25,26,27)/t12?,13-,21?/m0/s1
InChIKeySWKCWZDHQDZPEM-LAMFTWINSA-N
XLogP2.97
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one with MolForge

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Related Compounds

9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
9-(4-methoxy-1-tricyclo[3.3.1.03,7]nonanyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156571299
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxo-1-adamantyl)purin-8-one
CID 156571209
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
CID 146273873
9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
CID 167255418
9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
CID 177194094
2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one
CID 167255822
9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576529
2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
CID 176845877
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The IUPAC name of 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (CID 176919108) is 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C13CC(C1)[C@@H](F)C3)c(=O)n2C.
What is the InChIKey of 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The InChIKey is SWKCWZDHQDZPEM-LAMFTWINSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-11-5-15-16(24-4-3-23-15)6-14(11)26-19-25-10-17-18(27-19)29(20(30)28(17)2)21-7-12(8-21)13(22)9-21/h3-6,10,12-13H,7-9H2,1-2H3,(H,25,26,27)/t12?,13-,21?/m0/s1.
What are the key properties of 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one has a molecular weight of 405.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is sourced from PubChem (CID 176919108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).