9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one

C23H26N8O2 — CID 153374034

IUPAC9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one
SMILESCC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5ncc(C)nc5cc4C)nc32)CC1
InChIInChI=1S/C23H26N8O2/c1-13-9-19-18(24-11-14(2)26-19)10-17(13)27-22-25-12-20-21(28-22)31(23(33)29(20)4)16-5-7-30(8-6-16)15(3)32/h9-12,16H,5-8H2,1-4H3,(H,25,27,28)
InChIKeyYDMGJNNVRFAERS-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.62
Rot. Bonds3

About 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one

9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one (PubChem CID 153374034) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one
PubChem CID153374034
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one
SMILESCC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5ncc(C)nc5cc4C)nc32)CC1
InChIInChI=1S/C23H26N8O2/c1-13-9-19-18(24-11-14(2)26-19)10-17(13)27-22-25-12-20-21(28-22)31(23(33)29(20)4)16-5-7-30(8-6-16)15(3)32/h9-12,16H,5-8H2,1-4H3,(H,25,27,28)
InChIKeyYDMGJNNVRFAERS-UHFFFAOYSA-N
XLogP2.62
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one?
The IUPAC name of 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one (CID 153374034) is 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one.
What is the SMILES notation for 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one?
The canonical SMILES for 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one is CC(=O)N1CCC(n2c(=O)n(C)c3cnc(Nc4cc5ncc(C)nc5cc4C)nc32)CC1.
What is the InChIKey of 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one?
The InChIKey is YDMGJNNVRFAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-13-9-19-18(24-11-14(2)26-19)10-17(13)27-22-25-12-20-21(28-22)31(23(33)29(20)4)16-5-7-30(8-6-16)15(3)32/h9-12,16H,5-8H2,1-4H3,(H,25,27,28).
What are the key properties of 9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one?
9-(1-acetylpiperidin-4-yl)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one has a molecular weight of 446.52 g/mol, XLogP of 2.62, 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)-2-[(2,7-dimethylquinoxalin-6-yl)amino]-7-methylpurin-8-one is sourced from PubChem (CID 153374034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).