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

C22H24N8O2 — CID 146275477

IUPAC9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5nccnc5cc4C)nc32)CC1
InChIInChI=1S/C22H24N8O2/c1-13-10-17-18(24-7-6-23-17)11-16(13)26-21-25-12-19-20(27-21)30(22(32)28(19)3)15-4-8-29(9-5-15)14(2)31/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,25,26,27)
InChIKeyWSJDHYJCLJSSBS-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.31
Rot. Bonds3

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

9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (PubChem CID 146275477) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
PubChem CID146275477
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5nccnc5cc4C)nc32)CC1
InChIInChI=1S/C22H24N8O2/c1-13-10-17-18(24-7-6-23-17)11-16(13)26-21-25-12-19-20(27-21)30(22(32)28(19)3)15-4-8-29(9-5-15)14(2)31/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,25,26,27)
InChIKeyWSJDHYJCLJSSBS-UHFFFAOYSA-N
XLogP2.31
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The IUPAC name of 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (CID 146275477) is 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is CC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5nccnc5cc4C)nc32)CC1.
What is the InChIKey of 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The InChIKey is WSJDHYJCLJSSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-13-10-17-18(24-7-6-23-17)11-16(13)26-21-25-12-19-20(27-21)30(22(32)28(19)3)15-4-8-29(9-5-15)14(2)31/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,25,26,27).
What are the key properties of 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one has a molecular weight of 432.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-acetylpiperidin-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is sourced from PubChem (CID 146275477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).