tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-1-(2-cyanobenzyl)-2-(dimethylamino)-6-keto-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C28H34N8O3 MolecularWeight: 530.62136

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC4=CC=CC=C4C#N)N(C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC4=CC=CC=C4C#N)N(C)C

InChI

InChI=1S/C28H34N8O3/c1-7-8-13-35-22-23(31-26(35)33-14-16-34(17-15-33)27(38)39-28(2,3)4)30-25(32(5)6)36(24(22)37)19-21-12-10-9-11-20(21)18-29/h9-12H,13-17,19H2,1-6H3