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-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one
CID 67149529
1-(4-chlorophenyl)-9-[3-(2-cyclohexylacetyl)phenyl]-2-(4-phenylphenyl)purin-6-one
CID 159581560
3-[1-(4-chlorophenyl)-6-oxo-2-(4-pyrazin-2-ylphenyl)purin-9-yl]benzenesulfonamide
CID 16755793
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
3-(4-chlorophenyl)-2-(4-phenylphenyl)-9-[3-(trifluoromethoxy)phenyl]purin-6-one
CID 67122380
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate
CID 160589103
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid
CID 142760871
7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one
CID 67122340

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).