1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one

Systemtic Name: 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one Openeye Name: 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one CAS Name: 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylthio]-6-purinone IUPAC Name: 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one Traditional Name: 1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)benzyl]thio]purin-6-one Formula: C22H16ClF3N4OS MolecularWeight: 476.90185

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1N2C=NC3=C2N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=CC=C5)C(F)(F)F

Isomeric SMILES

C1CC1N2C=NC3=C2N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C22H16ClF3N4OS/c23-15-4-6-17(7-5-15)30-20(31)18-19(29(12-27-18)16-8-9-16)28-21(30)32-11-13-2-1-3-14(10-13)22(24,25)26/h1-7,10,12,16H,8-9,11H2