2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

C12H10FN5O — CID 135405774

IUPAC2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H10FN5O/c13-8-3-1-7(2-4-8)5-18-6-15-10-9(18)11(19)17-12(14)16-10/h1-4,6H,5H2,(H3,14,16,17,19)
InChIKeyYNDGHNVDRFBSCP-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.89
Rot. Bonds2

About 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 135405774) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID135405774
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H10FN5O/c13-8-3-1-7(2-4-8)5-18-6-15-10-9(18)11(19)17-12(14)16-10/h1-4,6H,5H2,(H3,14,16,17,19)
InChIKeyYNDGHNVDRFBSCP-UHFFFAOYSA-N
XLogP0.89
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-7-[(4-fluorophenyl)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-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (CID 135405774) is 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is Nc1nc2ncn(Cc3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is YNDGHNVDRFBSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c13-8-3-1-7(2-4-8)5-18-6-15-10-9(18)11(19)17-12(14)16-10/h1-4,6H,5H2,(H3,14,16,17,19).
What are the key properties of 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 259.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135405774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).