7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one

C25H20FN5O3S — CID 18753894

IUPAC7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(CN)c4)c3c2=O)c(F)c1
InChIInChI=1S/C25H20FN5O3S/c1-35(33,34)22-8-3-2-7-19(22)17-9-10-21(20(26)12-17)31-15-29-24-23(25(31)32)30(14-28-24)18-6-4-5-16(11-18)13-27/h2-12,14-15H,13,27H2,1H3
InChIKeyFZUYSMRGTPGFCE-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.24
Rot. Bonds5

About 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one

7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one (PubChem CID 18753894) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one.

Molecular Properties

Compound Name7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one
PubChem CID18753894
Molecular FormulaC25H20FN5O3S
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(CN)c4)c3c2=O)c(F)c1
InChIInChI=1S/C25H20FN5O3S/c1-35(33,34)22-8-3-2-7-19(22)17-9-10-21(20(26)12-17)31-15-29-24-23(25(31)32)30(14-28-24)18-6-4-5-16(11-18)13-27/h2-12,14-15H,13,27H2,1H3
InChIKeyFZUYSMRGTPGFCE-UHFFFAOYSA-N
XLogP3.24
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]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 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one?
The IUPAC name of 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one (CID 18753894) is 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one.
What is the SMILES notation for 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one?
The canonical SMILES for 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one is CS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(CN)c4)c3c2=O)c(F)c1.
What is the InChIKey of 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one?
The InChIKey is FZUYSMRGTPGFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-35(33,34)22-8-3-2-7-19(22)17-9-10-21(20(26)12-17)31-15-29-24-23(25(31)32)30(14-28-24)18-6-4-5-16(11-18)13-27/h2-12,14-15H,13,27H2,1H3.
What are the key properties of 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one?
7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one has a molecular weight of 489.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one is sourced from PubChem (CID 18753894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).