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

C21H22N6O2 — CID 146275562

IUPAC7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22N6O2/c1-13-10-17-14(4-3-7-22-17)11-16(13)24-20-23-12-18-19(25-20)27(21(28)26(18)2)15-5-8-29-9-6-15/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3,(H,23,24,25)
InChIKeyLOQIJPHCNFJJTO-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.08
Rot. Bonds3

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

7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one (PubChem CID 146275562) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
PubChem CID146275562
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22N6O2/c1-13-10-17-14(4-3-7-22-17)11-16(13)24-20-23-12-18-19(25-20)27(21(28)26(18)2)15-5-8-29-9-6-15/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3,(H,23,24,25)
InChIKeyLOQIJPHCNFJJTO-UHFFFAOYSA-N
XLogP3.08
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one (CID 146275562) is 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one is Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
The InChIKey is LOQIJPHCNFJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-10-17-14(4-3-7-22-17)11-16(13)24-20-23-12-18-19(25-20)27(21(28)26(18)2)15-5-8-29-9-6-15/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of 7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one?
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one has a molecular weight of 390.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 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-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 146275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).