9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloranyl-6-piperazin-1-yl-purin-8-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloranyl-6-piperazin-1-yl-purin-8-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloro-6-piperazin-1-yl-purin-8-one; 2,2,2-trifluoroacetic acid CAS Name: 9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloro-6-(1-piperazinyl)-8-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloro-6-piperazin-1-ylpurin-8-one; 2,2,2-trifluoroacetic acid Traditional Name: 9-[2-(4-bromophenyl)ethyl]-7-but-2-ynyl-2-chloro-6-piperazino-purin-8-one; 2,2,2-trifluoroacetic acid Formula: C23H23BrClF3N6O3 MolecularWeight: 603.81933

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)Cl)N(C1=O)CCC4=CC=C(C=C4)Br.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)Cl)N(C1=O)CCC4=CC=C(C=C4)Br.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H22BrClN6O.C2HF3O2/c1-2-3-11-28-17-18(27-13-9-24-10-14-27)25-20(23)26-19(17)29(21(28)30)12-8-15-4-6-16(22)7-5-15;3-2(4,5)1(6)7/h4-7,24H,8-14H2,1H3;(H,6,7)