benzenesulfonic acid; 6-(8-methylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

Systemtic Name: benzenesulfonic acid; 6-(8-methylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Openeye Name: benzenesulfonic acid; 6-(8-methyl-7-quinolyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine CAS Name: benzenesulfonic acid; 6-(8-methyl-7-quinolinyl)-N-[4-(trifluoromethyl)phenyl]-4-pyrimidinamine IUPAC Name: benzenesulfonic acid; 6-(8-methylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Traditional Name: besylic acid; [6-(8-methyl-7-quinolyl)pyrimidin-4-yl]-[4-(trifluoromethyl)phenyl]amine Formula: C27H21F3N4O3S MolecularWeight: 538.54085

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1N=CC=C2)C3=CC(=NC=N3)NC4=CC=C(C=C4)C(F)(F)F.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC2=C1N=CC=C2)C3=CC(=NC=N3)NC4=CC=C(C=C4)C(F)(F)F.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C21H15F3N4.C6H6O3S/c1-13-17(9-4-14-3-2-10-25-20(13)14)18-11-19(27-12-26-18)28-16-7-5-15(6-8-16)21(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-12H,1H3,(H,26,27,28);1-5H,(H,7,8,9)