2-[(7-but-2-ynyl-2-methoxy-6-oxidanylidene-8-piperazin-1-yl-purin-1-yl)methyl]benzenecarbonitrile hydrochloride

Systemtic Name: 2-[(7-but-2-ynyl-2-methoxy-6-oxidanylidene-8-piperazin-1-yl-purin-1-yl)methyl]benzenecarbonitrile hydrochloride Openeye Name: 2-[(7-but-2-ynyl-2-methoxy-6-oxo-8-piperazin-1-yl-purin-1-yl)methyl]benzonitrile hydrochloride CAS Name: 2-[[7-but-2-ynyl-2-methoxy-6-oxo-8-(1-piperazinyl)-1-purinyl]methyl]benzonitrile hydrochloride IUPAC Name: 2-[(7-but-2-ynyl-2-methoxy-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile hydrochloride Traditional Name: 2-[(7-but-2-ynyl-6-keto-2-methoxy-8-piperazino-purin-1-yl)methyl]benzonitrile hydrochloride Formula: C22H24ClN7O2 MolecularWeight: 453.92466

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=CC=C4C#N)OC.Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=CC=C4C#N)OC.Cl

InChI

InChI=1S/C22H23N7O2.ClH/c1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26-22(31-2)29(20(18)30)15-17-8-6-5-7-16(17)14-23;/h5-8,24H,9-13,15H2,1-2H3;1H