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

Systemtic Name: [4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [4-[(2-benzylsulfanyl-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 [4-[[6-phenyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-benzylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [4-[[2-(benzylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C35H32N6O4S MolecularWeight: 632.73138

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)NC4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)NC4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C35H32N6O4S/c1-39-18-20-40(21-19-39)31-17-12-27(22-32(31)41(43)44)34(42)45-29-15-13-28(14-16-29)36-33-23-30(26-10-6-3-7-11-26)37-35(38-33)46-24-25-8-4-2-5-9-25/h2-17,22-23H,18-21,24H2,1H3,(H,36,37,38)