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

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-2-chloranyl-1-[(4-cyanophenyl)methyl]-6-oxidanylidene-2,3-dihydropurin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxo-2,3-dihydropurin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxo-2,3-dihydropurin-8-yl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(4-cyanophenyl)methyl]-6-oxo-2,3-dihydropurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-2-chloro-1-(4-cyanobenzyl)-6-keto-2,3-dihydropurin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C26H30ClN7O3 MolecularWeight: 524.0145

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(NC(N(C2=O)CC3=CC=C(C=C3)C#N)Cl)N=C1N4CCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CC#CCN1C2=C(NC(N(C2=O)CC3=CC=C(C=C3)C#N)Cl)N=C1N4CCN(CC4)C(=O)OC(C)(C)C

InChI

InChI=1S/C26H30ClN7O3/c1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-9-7-18(16-28)8-10-19)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4/h7-10,23,29H,11-15,17H2,1-4H3