4-[2-(methylamino)purin-9-yl]benzamide

C13H12N6O — CID 67396646

IUPAC4-[2-(methylamino)purin-9-yl]benzamide
SMILESCNc1ncc2ncn(-c3ccc(C(N)=O)cc3)c2n1
InChIInChI=1S/C13H12N6O/c1-15-13-16-6-10-12(18-13)19(7-17-10)9-4-2-8(3-5-9)11(14)20/h2-7H,1H3,(H2,14,20)(H,15,16,18)
InChIKeyGHFSPGILJROOPB-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.96
Rot. Bonds3

About 4-[2-(methylamino)purin-9-yl]benzamide

4-[2-(methylamino)purin-9-yl]benzamide (PubChem CID 67396646) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[2-(methylamino)purin-9-yl]benzamide.

Molecular Properties

Compound Name4-[2-(methylamino)purin-9-yl]benzamide
PubChem CID67396646
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name4-[2-(methylamino)purin-9-yl]benzamide
SMILESCNc1ncc2ncn(-c3ccc(C(N)=O)cc3)c2n1
InChIInChI=1S/C13H12N6O/c1-15-13-16-6-10-12(18-13)19(7-17-10)9-4-2-8(3-5-9)11(14)20/h2-7H,1H3,(H2,14,20)(H,15,16,18)
InChIKeyGHFSPGILJROOPB-UHFFFAOYSA-N
XLogP0.96
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(methylamino)purin-9-yl]benzamide 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 4-[2-(methylamino)purin-9-yl]benzamide?
The IUPAC name of 4-[2-(methylamino)purin-9-yl]benzamide (CID 67396646) is 4-[2-(methylamino)purin-9-yl]benzamide.
What is the SMILES notation for 4-[2-(methylamino)purin-9-yl]benzamide?
The canonical SMILES for 4-[2-(methylamino)purin-9-yl]benzamide is CNc1ncc2ncn(-c3ccc(C(N)=O)cc3)c2n1.
What is the InChIKey of 4-[2-(methylamino)purin-9-yl]benzamide?
The InChIKey is GHFSPGILJROOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-15-13-16-6-10-12(18-13)19(7-17-10)9-4-2-8(3-5-9)11(14)20/h2-7H,1H3,(H2,14,20)(H,15,16,18).
What are the key properties of 4-[2-(methylamino)purin-9-yl]benzamide?
4-[2-(methylamino)purin-9-yl]benzamide has a molecular weight of 268.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)purin-9-yl]benzamide is sourced from PubChem (CID 67396646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).