2-[7-but-2-ynyl-1-[(3-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl]oxybenzamide

Systemtic Name: 2-[7-but-2-ynyl-1-[(3-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl]oxybenzamide Openeye Name: 2-[7-but-2-ynyl-1-[(3-cyanophenyl)methyl]-6-oxo-8-piperazin-1-yl-purin-2-yl]oxybenzamide CAS Name: 2-[[7-but-2-ynyl-1-[(3-cyanophenyl)methyl]-6-oxo-8-(1-piperazinyl)-2-purinyl]oxy]benzamide IUPAC Name: 2-[7-but-2-ynyl-1-[(3-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide Traditional Name: 2-[7-but-2-ynyl-1-(3-cyanobenzyl)-6-keto-8-piperazino-purin-2-yl]oxybenzamide Formula: C28H26N8O3 MolecularWeight: 522.55784

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=CC(=C4)C#N)OC5=CC=CC=C5C(=O)N

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=CC(=C4)C#N)OC5=CC=CC=C5C(=O)N

InChI

InChI=1S/C28H26N8O3/c1-2-3-13-35-23-25(32-27(35)34-14-11-31-12-15-34)33-28(39-22-10-5-4-9-21(22)24(30)37)36(26(23)38)18-20-8-6-7-19(16-20)17-29/h4-10,16,31H,11-15,18H2,1H3,(H2,30,37)