2-[4-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid

Systemtic Name: 2-[4-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid Openeye Name: 2-[4-[[4-[[4-methyl-3-[[4-(4-pyridyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid CAS Name: 2-[4-[[4-[[4-methyl-3-[(4-pyridin-4-yl-2-pyrimidinyl)amino]anilino]-oxomethyl]phenyl]methyl]-1-piperazinyl]ethanesulfonic acid IUPAC Name: 2-[4-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid Traditional Name: 2-[4-[4-[[4-methyl-3-[[4-(4-pyridyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]benzyl]piperazino]ethanesulfonic acid Formula: C30H33N7O4S MolecularWeight: 587.69252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCS(=O)(=O)O)NC4=NC=CC(=N4)C5=CC=NC=C5

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCS(=O)(=O)O)NC4=NC=CC(=N4)C5=CC=NC=C5

InChI

InChI=1S/C30H33N7O4S/c1-22-2-7-26(20-28(22)35-30-32-13-10-27(34-30)24-8-11-31-12-9-24)33-29(38)25-5-3-23(4-6-25)21-37-16-14-36(15-17-37)18-19-42(39,40)41/h2-13,20H,14-19,21H2,1H3,(H,33,38)(H,32,34,35)(H,39,40,41)