7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purine-2-carbonitrile hydrochloride

Systemtic Name: 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purine-2-carbonitrile hydrochloride Openeye Name: 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-yl-purine-2-carbonitrile hydrochloride CAS Name: 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-(1-piperazinyl)-2-purinecarbonitrile hydrochloride IUPAC Name: 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile hydrochloride Traditional Name: 7-but-2-ynyl-1-(2-cyanobenzyl)-6-keto-8-piperazino-purine-2-carbonitrile hydrochloride Formula: C22H21ClN8O MolecularWeight: 448.90814

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)CC3=CC=CC=C3C#N)C#N)N=C1N4CCNCC4.Cl

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)CC3=CC=CC=C3C#N)C#N)N=C1N4CCNCC4.Cl

InChI

InChI=1S/C22H20N8O.ClH/c1-2-3-10-29-19-20(27-22(29)28-11-8-25-9-12-28)26-18(14-24)30(21(19)31)15-17-7-5-4-6-16(17)13-23;/h4-7,25H,8-12,15H2,1H3;1H