7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one

C30H21ClN4O — CID 67122340

IUPAC7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one
SMILESO=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c12
InChIInChI=1S/C30H21ClN4O/c31-25-15-17-26(18-16-25)35-28(24-13-11-23(12-14-24)22-9-5-2-6-10-22)33-30(36)27-29(35)32-20-34(27)19-21-7-3-1-4-8-21/h1-18,20H,19H2
InChIKeyOMCXKFMTGYLTEC-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.62
Rot. Bonds5

About 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one

7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one (PubChem CID 67122340) has the molecular formula C30H21ClN4O and a molecular weight of 488.98 g/mol. Its IUPAC name is 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one.

Molecular Properties

Compound Name7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one
PubChem CID67122340
Molecular FormulaC30H21ClN4O
Molecular Weight488.98 g/mol
Exact Mass488.14
IUPAC Name7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one
SMILESO=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c12
InChIInChI=1S/C30H21ClN4O/c31-25-15-17-26(18-16-25)35-28(24-13-11-23(12-14-24)22-9-5-2-6-10-22)33-30(36)27-29(35)32-20-34(27)19-21-7-3-1-4-8-21/h1-18,20H,19H2
InChIKeyOMCXKFMTGYLTEC-UHFFFAOYSA-N
XLogP6.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one?
The IUPAC name of 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one (CID 67122340) is 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one.
What is the SMILES notation for 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one?
The canonical SMILES for 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one is O=c1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one?
The InChIKey is OMCXKFMTGYLTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O/c31-25-15-17-26(18-16-25)35-28(24-13-11-23(12-14-24)22-9-5-2-6-10-22)33-30(36)27-29(35)32-20-34(27)19-21-7-3-1-4-8-21/h1-18,20H,19H2.
What are the key properties of 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one?
7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one has a molecular weight of 488.98 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one is sourced from PubChem (CID 67122340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).