1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one

C26H18ClF3N4OS — CID 11156771

IUPAC1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(SCCc2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4OS/c27-19-10-12-21(13-11-19)34-24(35)22-23(33(16-31-22)20-4-2-1-3-5-20)32-25(34)36-15-14-17-6-8-18(9-7-17)26(28,29)30/h1-13,16H,14-15H2
InChIKeyKQGAZOPNBZHLNA-UHFFFAOYSA-N
MW526.97 g/mol
LogP6.58
Rot. Bonds6

About 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one

1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (PubChem CID 11156771) has the molecular formula C26H18ClF3N4OS and a molecular weight of 526.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
PubChem CID11156771
Molecular FormulaC26H18ClF3N4OS
Molecular Weight526.97 g/mol
Exact Mass526.08
IUPAC Name1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(SCCc2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4OS/c27-19-10-12-21(13-11-19)34-24(35)22-23(33(16-31-22)20-4-2-1-3-5-20)32-25(34)36-15-14-17-6-8-18(9-7-17)26(28,29)30/h1-13,16H,14-15H2
InChIKeyKQGAZOPNBZHLNA-UHFFFAOYSA-N
XLogP6.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one with MolForge

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Related Compounds

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
1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
CID 11260092
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 69440529
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpurin-6-one
CID 69436921
1-(4-chlorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]purin-6-one
CID 11328337
1-(4-chlorophenyl)-2-(3-fluoro-4-phenylphenyl)-9-phenylpurin-6-one
CID 174535981
6-(4-chlorophenyl)-5-[2-(4-chlorophenyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 69441706
3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
CID 11420144
1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one
CID 67149529
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
CID 69438844

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (CID 11156771) is 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(SCCc2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The InChIKey is KQGAZOPNBZHLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4OS/c27-19-10-12-21(13-11-19)34-24(35)22-23(33(16-31-22)20-4-2-1-3-5-20)32-25(34)36-15-14-17-6-8-18(9-7-17)26(28,29)30/h1-13,16H,14-15H2.
What are the key properties of 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one has a molecular weight of 526.97 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is sourced from PubChem (CID 11156771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).