benzenesulfonic acid; 2-(4-phenylpiperazin-1-yl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

Systemtic Name: benzenesulfonic acid; 2-(4-phenylpiperazin-1-yl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Openeye Name: benzenesulfonic acid; 2-(4-phenylpiperazin-1-yl)-6-(7-quinolyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine CAS Name: benzenesulfonic acid; 2-(4-phenyl-1-piperazinyl)-6-(7-quinolinyl)-N-[4-(trifluoromethyl)phenyl]-4-pyrimidinamine IUPAC Name: benzenesulfonic acid; 2-(4-phenylpiperazin-1-yl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Traditional Name: besylic acid; [2-(4-phenylpiperazino)-6-(7-quinolyl)pyrimidin-4-yl]-[4-(trifluoromethyl)phenyl]amine Formula: C36H31F3N6O3S MolecularWeight: 684.72995

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C3=NC(=CC(=N3)NC4=CC=C(C=C4)C(F)(F)F)C5=CC6=C(C=CC=N6)C=C5.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C3=NC(=CC(=N3)NC4=CC=C(C=C4)C(F)(F)F)C5=CC6=C(C=CC=N6)C=C5.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C30H25F3N6.C6H6O3S/c31-30(32,33)23-10-12-24(13-11-23)35-28-20-27(22-9-8-21-5-4-14-34-26(21)19-22)36-29(37-28)39-17-15-38(16-18-39)25-6-2-1-3-7-25;7-10(8,9)6-4-2-1-3-5-6/h1-14,19-20H,15-18H2,(H,35,36,37);1-5H,(H,7,8,9)