(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-thiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(4-methoxy-1-methyl-2-oxidanylidene-pyridin-3-yl)phenyl]propanoic acid

Systemtic Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-thiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(4-methoxy-1-methyl-2-oxidanylidene-pyridin-3-yl)phenyl]propanoic acid Openeye Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethylisothiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(4-methoxy-1-methyl-2-oxo-3-pyridyl)phenyl]propanoic acid CAS Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-4-isothiazolyl)-4-pyrimidinyl]amino]-3-[4-(4-methoxy-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoic acid IUPAC Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-thiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(4-methoxy-1-methyl-2-oxopyridin-3-yl)phenyl]propanoic acid Traditional Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethylisothiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(2-keto-4-methoxy-1-methyl-3-pyridyl)phenyl]propionic acid Formula: C29H34N6O4S MolecularWeight: 562.68306

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC=C(C(=N1)NC(CC2=CC=C(C=C2)C3=C(C=CN(C3=O)C)OC)C(=O)O)C4=C(SN=C4C)C

Isomeric SMILES

CCN(CC)C1=NC=C(C(=N1)N[C@@H](CC2=CC=C(C=C2)C3=C(C=CN(C3=O)C)OC)C(=O)O)C4=C(SN=C4C)C

InChI

InChI=1S/C29H34N6O4S/c1-7-35(8-2)29-30-16-21(24-17(3)33-40-18(24)4)26(32-29)31-22(28(37)38)15-19-9-11-20(12-10-19)25-23(39-6)13-14-34(5)27(25)36/h9-14,16,22H,7-8,15H2,1-6H3,(H,37,38)(H,30,31,32)/t22-/m0/s1