ethyl 1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-4-carboxylate

Systemtic Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-4-carboxylate Openeye Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)piperidine-4-carboxylate CAS Name: 1-[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate Traditional Name: 1-(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)isonipecotic acid ethyl ester Formula: C22H31N7O3 MolecularWeight: 441.52664

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=NC3=C(C(=O)N2C)N(C(=N3)N4CCNCC4)CC#CC

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=NC3=C(C(=O)N2C)N(C(=N3)N4CCNCC4)CC#CC

InChI

InChI=1S/C22H31N7O3/c1-4-6-11-29-17-18(25-22(29)28-14-9-23-10-15-28)24-21(26(3)19(17)30)27-12-7-16(8-13-27)20(31)32-5-2/h16,23H,5,7-15H2,1-3H3