9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide

C18H14N6O2 — CID 20960079

IUPAC9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccnc4)nc32)cc1
InChIInChI=1S/C18H14N6O2/c1-10-4-6-12(7-5-10)24-17-14(22-18(24)26)13(15(19)25)21-16(23-17)11-3-2-8-20-9-11/h2-9H,1H3,(H2,19,25)(H,22,26)
InChIKeyKBSKPQGQTIWNTQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.58
Rot. Bonds3

About 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide

9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide (PubChem CID 20960079) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
PubChem CID20960079
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccnc4)nc32)cc1
InChIInChI=1S/C18H14N6O2/c1-10-4-6-12(7-5-10)24-17-14(22-18(24)26)13(15(19)25)21-16(23-17)11-3-2-8-20-9-11/h2-9H,1H3,(H2,19,25)(H,22,26)
InChIKeyKBSKPQGQTIWNTQ-UHFFFAOYSA-N
XLogP1.58
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide 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-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide (CID 20960079) is 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccnc4)nc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide?
The InChIKey is KBSKPQGQTIWNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-10-4-6-12(7-5-10)24-17-14(22-18(24)26)13(15(19)25)21-16(23-17)11-3-2-8-20-9-11/h2-9H,1H3,(H2,19,25)(H,22,26).
What are the key properties of 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide?
9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 20960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).