tert-butyl 4-[7-but-2-ynyl-2-chloranyl-1-[(3-cyanophenyl)methyl]-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-2-chloranyl-1-[(3-cyanophenyl)methyl]-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(3-cyanophenyl)methyl]-6-oxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-2-chloro-1-[(3-cyanophenyl)methyl]-6-oxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(3-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-2-chloro-1-(3-cyanobenzyl)-6-keto-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C26H28ClN7O3 MolecularWeight: 521.99862

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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(=C4)C#N)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC4=CC=CC(=C4)C#N)Cl

InChI

InChI=1S/C26H28ClN7O3/c1-5-6-10-33-20-21(29-23(27)34(22(20)35)17-19-9-7-8-18(15-19)16-28)30-24(33)31-11-13-32(14-12-31)25(36)37-26(2,3)4/h7-9,15H,10-14,17H2,1-4H3