2-[[(2R)-1-[[4-[2-[(3-aminophenyl)amino]pyrimidin-4-yl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[(2R)-1-[[4-[2-[(3-aminophenyl)amino]pyrimidin-4-yl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[(1R)-2-[4-[2-(3-aminoanilino)pyrimidin-4-yl]anilino]-1-benzyl-2-oxo-ethyl]carbamoyl]benzoic acid CAS Name: 2-[[[(2R)-1-[4-[2-(3-aminoanilino)-4-pyrimidinyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[(2R)-1-[4-[2-(3-aminoanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[(1R)-2-[4-[2-(3-aminoanilino)pyrimidin-4-yl]anilino]-1-benzyl-2-keto-ethyl]carbamoyl]benzoic acid Formula: C33H28N6O4 MolecularWeight: 572.61322

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)N)NC(=O)C5=CC=CC=C5C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)N)NC(=O)C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C33H28N6O4/c34-23-9-6-10-25(20-23)37-33-35-18-17-28(39-33)22-13-15-24(16-14-22)36-31(41)29(19-21-7-2-1-3-8-21)38-30(40)26-11-4-5-12-27(26)32(42)43/h1-18,20,29H,19,34H2,(H,36,41)(H,38,40)(H,42,43)(H,35,37,39)/t29-/m1/s1