1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one

C37H31ClN4O2 — CID 159581560

IUPAC1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one
SMILESO=C(CC1CCCCC1)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C37H31ClN4O2/c38-30-18-20-31(21-19-30)42-35(28-16-14-27(15-17-28)26-10-5-2-6-11-26)40-36-34(37(42)44)39-24-41(36)32-13-7-12-29(23-32)33(43)22-25-8-3-1-4-9-25/h2,5-7,10-21,23-25H,1,3-4,8-9,22H2
InChIKeyMJBUAYSVLUXBCU-UHFFFAOYSA-N
MW599.13 g/mol
LogP8.71
Rot. Bonds7

About 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one

1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one (PubChem CID 159581560) has the molecular formula C37H31ClN4O2 and a molecular weight of 599.13 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one
PubChem CID159581560
Molecular FormulaC37H31ClN4O2
Molecular Weight599.13 g/mol
Exact Mass598.21
IUPAC Name1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one
SMILESO=C(CC1CCCCC1)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C37H31ClN4O2/c38-30-18-20-31(21-19-30)42-35(28-16-14-27(15-17-28)26-10-5-2-6-11-26)40-36-34(37(42)44)39-24-41(36)32-13-7-12-29(23-32)33(43)22-25-8-3-1-4-9-25/h2,5-7,10-21,23-25H,1,3-4,8-9,22H2
InChIKeyMJBUAYSVLUXBCU-UHFFFAOYSA-N
XLogP8.71
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one (CID 159581560) is 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one is O=C(CC1CCCCC1)c1cccc(-n2cnc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccccc5)cc4)nc32)c1.
What is the InChIKey of 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one?
The InChIKey is MJBUAYSVLUXBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClN4O2/c38-30-18-20-31(21-19-30)42-35(28-16-14-27(15-17-28)26-10-5-2-6-11-26)40-36-34(37(42)44)39-24-41(36)32-13-7-12-29(23-32)33(43)22-25-8-3-1-4-9-25/h2,5-7,10-21,23-25H,1,3-4,8-9,22H2.
What are the key properties of 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one?
1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one has a molecular weight of 599.13 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one is sourced from PubChem (CID 159581560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).