7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-[(4-chlorobenzyl)amino]-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C23H25ClF3N7O3 MolecularWeight: 539.93791

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)C)NCC3=CC=C(C=C3)Cl)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)C)NCC3=CC=C(C=C3)Cl)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H24ClN7O.C2HF3O2/c1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;3-2(4,5)1(6)7/h5-8,23H,9-14H2,1-2H3,(H,24,25);(H,6,7)