4-[6-azanyl-8-(3-fluorophenyl)-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-9-yl]benzenecarbonitrile

Systemtic Name: 4-[6-azanyl-8-(3-fluorophenyl)-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-9-yl]benzenecarbonitrile Openeye Name: 4-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]benzonitrile CAS Name: 4-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-purinyl]benzonitrile IUPAC Name: 4-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]benzonitrile Traditional Name: 4-[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=C(C=C4)C#N)C5=CC(=CC=C5)F)O

Isomeric SMILES

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

InChI

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