3-[6-azanyl-8-(3-fluorophenyl)-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-9-yl]benzenecarbonitrile

Systemtic Name: 3-[6-azanyl-8-(3-fluorophenyl)-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-9-yl]benzenecarbonitrile Openeye Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]benzonitrile CAS Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-purinyl]benzonitrile IUPAC Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]benzonitrile Traditional Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]benzonitrile Formula: C26H21FN6O MolecularWeight: 452.482943

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#CC2=NC3=C(C(=N2)N)N=C(N3C4=CC=CC(=C4)C#N)C5=CC(=CC=C5)F)O

Isomeric SMILES

C1CCC(CC1)(C#CC2=NC3=C(C(=N2)N)N=C(N3C4=CC=CC(=C4)C#N)C5=CC(=CC=C5)F)O

InChI

InChI=1S/C26H21FN6O/c27-19-8-5-7-18(15-19)24-32-22-23(29)30-21(10-13-26(34)11-2-1-3-12-26)31-25(22)33(24)20-9-4-6-17(14-20)16-28/h4-9,14-15,34H,1-3,11-12H2,(H2,29,30,31)