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

Systemtic Name: 3-[6-azanyl-9-methyl-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-8-yl]benzenecarbonitrile hydrochloride Openeye Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-purin-8-yl]benzonitrile hydrochloride CAS Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-8-purinyl]benzonitrile hydrochloride IUPAC Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methylpurin-8-yl]benzonitrile hydrochloride Traditional Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-purin-8-yl]benzonitrile hydrochloride Formula: C21H21ClN6O MolecularWeight: 408.88404

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC(=C4)C#N.Cl

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC(=C4)C#N.Cl

InChI

InChI=1S/C21H20N6O.ClH/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21;/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25);1H