2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

Systemtic Name: 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one Openeye Name: 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one CAS Name: 2-[(7H-purin-6-ylthio)methyl]-3-[3-(trifluoromethyl)phenyl]-4-quinazolinone IUPAC Name: 2-(7H-purin-6-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one Traditional Name: 2-[(7H-purin-6-ylthio)methyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one Formula: C21H13F3N6OS MolecularWeight: 454.42773

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C(=N2)CSC3=NC=NC4=C3NC=N4)C5=CC=CC(=C5)C(F)(F)F

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)CSC3=NC=NC4=C3NC=N4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C21H13F3N6OS/c22-21(23,24)12-4-3-5-13(8-12)30-16(29-15-7-2-1-6-14(15)20(30)31)9-32-19-17-18(26-10-25-17)27-11-28-19/h1-8,10-11H,9H2,(H,25,26,27,28)