2-[(3-but-2-ynyl-4-oxidanylidene-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-5-yl)methyl]benzenecarbonitrile

Systemtic Name: 2-[(3-but-2-ynyl-4-oxidanylidene-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-5-yl)methyl]benzenecarbonitrile Openeye Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile CAS Name: 2-[[3-but-2-ynyl-4-oxo-2-(1-piperazinyl)-5-imidazo[4,5-d]pyridazinyl]methyl]benzonitrile IUPAC Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile Traditional Name: 2-[(3-but-2-ynyl-4-keto-2-piperazino-imidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile Formula: C21H21N7O MolecularWeight: 387.43774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N7O/c1-2-3-10-27-19-18(25-21(27)26-11-8-23-9-12-26)14-24-28(20(19)29)15-17-7-5-4-6-16(17)13-22/h4-7,14,23H,8-12,15H2,1H3