[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-nitrobenzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C29H28N6O4S MolecularWeight: 556.63542

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=CC(=C3)NC4=NC(=NC(=C4)C5=CC=CC=C5)SC)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=CC(=C3)NC4=NC(=NC(=C4)C5=CC=CC=C5)SC)[N+](=O)[O-]

InChI

InChI=1S/C29H28N6O4S/c1-33-13-15-34(16-14-33)25-12-11-21(17-26(25)35(37)38)28(36)39-23-10-6-9-22(18-23)30-27-19-24(31-29(32-27)40-2)20-7-4-3-5-8-20/h3-12,17-19H,13-16H2,1-2H3,(H,30,31,32)