ethyl 1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylate; 2,2,2-trifluoroacetic acid CAS Name: 1-[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]-3-piperidinecarboxylic acid ethyl ester; 2,2,2-trifluoroacetic acid IUPAC Name: ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate; 2,2,2-trifluoroacetic acid Traditional Name: 1-(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)nipecotic acid ethyl ester; 2,2,2-trifluoroacetic acid Formula: C24H32F3N7O5 MolecularWeight: 555.54999

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=NC3=C(C(=O)N2C)N(C(=N3)N4CCNCC4)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C2=NC3=C(C(=O)N2C)N(C(=N3)N4CCNCC4)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C22H31N7O3.C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-13-9-23-10-14-27)24-21(26(3)19(17)30)28-11-7-8-16(15-28)20(31)32-5-2;3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;(H,6,7)