2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one

C24H18ClN5O — CID 44570813

IUPAC2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(NCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5O/c25-18-11-13-20(14-12-18)30-23(31)21-22(29(16-27-21)19-9-5-2-6-10-19)28-24(30)26-15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,28)
InChIKeyFRLUATQIVQTFQV-UHFFFAOYSA-N
MW427.90 g/mol
LogP4.84
Rot. Bonds5

About 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one

2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one (PubChem CID 44570813) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one
PubChem CID44570813
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC Name2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(NCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5O/c25-18-11-13-20(14-12-18)30-23(31)21-22(29(16-27-21)19-9-5-2-6-10-19)28-24(30)26-15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,28)
InChIKeyFRLUATQIVQTFQV-UHFFFAOYSA-N
XLogP4.84
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-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-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one?
The IUPAC name of 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one (CID 44570813) is 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one.
What is the SMILES notation for 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one?
The canonical SMILES for 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(NCc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one?
The InChIKey is FRLUATQIVQTFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-18-11-13-20(14-12-18)30-23(31)21-22(29(16-27-21)19-9-5-2-6-10-19)28-24(30)26-15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,28).
What are the key properties of 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one?
2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one has a molecular weight of 427.90 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one is sourced from PubChem (CID 44570813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).