1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one

C29H18ClFN4O — CID 174535981

IUPAC1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3ccccc3)c(F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H18ClFN4O/c30-21-12-14-23(15-13-21)35-27(20-11-16-24(25(31)17-20)19-7-3-1-4-8-19)33-28-26(29(35)36)32-18-34(28)22-9-5-2-6-10-22/h1-18H
InChIKeyWLWLQERKPIKPOE-UHFFFAOYSA-N
MW492.94 g/mol
LogP6.70
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one

1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one (PubChem CID 174535981) has the molecular formula C29H18ClFN4O and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one
PubChem CID174535981
Molecular FormulaC29H18ClFN4O
Molecular Weight492.94 g/mol
Exact Mass492.12
IUPAC Name1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3ccccc3)c(F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H18ClFN4O/c30-21-12-14-23(15-13-21)35-27(20-11-16-24(25(31)17-20)19-7-3-1-4-8-19)33-28-26(29(35)36)32-18-34(28)22-9-5-2-6-10-22/h1-18H
InChIKeyWLWLQERKPIKPOE-UHFFFAOYSA-N
XLogP6.70
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorophenyl)-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9804950
7-Biphenyl-4-ylmethyl-3-(2,4-dichloro-phenyl)-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10184943
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxamide
CID 44425201
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxamide
CID 44425202
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl-N-methyl-1H-imidazole-4-carboxamide
CID 44425210
1-(4-Chlorophenyl)-2-(dipentylamino)-9-phenylpurin-6-one
CID 44570652
1-(4-Chlorophenyl)-9-phenyl-2-piperidin-1-ylpurin-6-one
CID 44570653
2-(Benzylamino)-1-(4-chlorophenyl)-9-phenylpurin-6-one
CID 44570813
3-(2-Chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46047135
3-(4-Chlorophenyl)-1-ethyl-7-[(2-fluorophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46047269
3-(4-Chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46047275
7-Benzyl-3-(4-chlorophenyl)-1-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46046964

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one (CID 174535981) is 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3ccccc3)c(F)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one?
The InChIKey is WLWLQERKPIKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClFN4O/c30-21-12-14-23(15-13-21)35-27(20-11-16-24(25(31)17-20)19-7-3-1-4-8-19)33-28-26(29(35)36)32-18-34(28)22-9-5-2-6-10-22/h1-18H.
What are the key properties of 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one?
1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one has a molecular weight of 492.94 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one is sourced from PubChem (CID 174535981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).