4-[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]benzenecarbonitrile

Systemtic Name: 4-[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]benzenecarbonitrile Openeye Name: 4-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-yl)benzonitrile CAS Name: 4-[7-but-2-ynyl-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]benzonitrile IUPAC Name: 4-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)benzonitrile Traditional Name: 4-(7-but-2-ynyl-2,6-diketo-3-methyl-8-piperazino-purin-1-yl)benzonitrile Formula: C21H21N7O2 MolecularWeight: 403.43714

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C4=CC=C(C=C4)C#N)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C21H21N7O2/c1-3-4-11-27-17-18(24-20(27)26-12-9-23-10-13-26)25(2)21(30)28(19(17)29)16-7-5-15(14-22)6-8-16/h5-8,23H,9-13H2,1-2H3