2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one

C20H17FN4O2 — CID 135401117

IUPAC2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one
SMILESCOc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1C
InChIInChI=1S/C20H17FN4O2/c1-12-13(6-5-9-16(12)27-2)10-25-11-22-19-17(25)20(26)24-18(23-19)14-7-3-4-8-15(14)21/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyJEZPYOCZGAWTMS-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one

2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one (PubChem CID 135401117) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one
PubChem CID135401117
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one
SMILESCOc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1C
InChIInChI=1S/C20H17FN4O2/c1-12-13(6-5-9-16(12)27-2)10-25-11-22-19-17(25)20(26)24-18(23-19)14-7-3-4-8-15(14)21/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyJEZPYOCZGAWTMS-UHFFFAOYSA-N
XLogP3.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-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 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one (CID 135401117) is 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one is COc1cccc(Cn2cnc3nc(-c4ccccc4F)[nH]c(=O)c32)c1C.
What is the InChIKey of 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one?
The InChIKey is JEZPYOCZGAWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-12-13(6-5-9-16(12)27-2)10-25-11-22-19-17(25)20(26)24-18(23-19)14-7-3-4-8-15(14)21/h3-9,11H,10H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one?
2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one has a molecular weight of 364.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135401117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).