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

C24H20ClF3N4O2S — CID 69440529

IUPAC1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1CCSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O2S/c1-34-19-12-15(24(26,27)28)3-2-14(19)10-11-35-23-30-21-20(29-13-31(21)17-8-9-17)22(33)32(23)18-6-4-16(25)5-7-18/h2-7,12-13,17H,8-11H2,1H3
InChIKeySVLCSNYYWMBVJL-UHFFFAOYSA-N
MW520.96 g/mol
LogP5.93
Rot. Bonds7

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

1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (PubChem CID 69440529) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
PubChem CID69440529
Molecular FormulaC24H20ClF3N4O2S
Molecular Weight520.96 g/mol
Exact Mass520.09
IUPAC Name1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1CCSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O2S/c1-34-19-12-15(24(26,27)28)3-2-14(19)10-11-35-23-30-21-20(29-13-31(21)17-8-9-17)22(33)32(23)18-6-4-16(25)5-7-18/h2-7,12-13,17H,8-11H2,1H3
InChIKeySVLCSNYYWMBVJL-UHFFFAOYSA-N
XLogP5.93
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (CID 69440529) is 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is COc1cc(C(F)(F)F)ccc1CCSc1nc2c(ncn2C2CC2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The InChIKey is SVLCSNYYWMBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c1-34-19-12-15(24(26,27)28)3-2-14(19)10-11-35-23-30-21-20(29-13-31(21)17-8-9-17)22(33)32(23)18-6-4-16(25)5-7-18/h2-7,12-13,17H,8-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one has a molecular weight of 520.96 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is sourced from PubChem (CID 69440529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).