(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-thiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(4-methoxy-1-methyl-6-oxidanylidene-pyrimidin-5-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-6-oxidanylidene-pyrimidin-5-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-6-oxo-pyrimidin-5-yl)phenyl]propanoic acid CAS Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-4-isothiazolyl)-4-pyrimidinyl]amino]-3-[4-(4-methoxy-1-methyl-6-oxo-5-pyrimidinyl)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-6-oxopyrimidin-5-yl)phenyl]propanoic acid Traditional Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethylisothiazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(6-keto-4-methoxy-1-methyl-pyrimidin-5-yl)phenyl]propionic acid Formula: C28H33N7O4S MolecularWeight: 563.67112

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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(N=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(N=CN(C3=O)C)OC)C(=O)O)C4=C(SN=C4C)C

InChI

InChI=1S/C28H33N7O4S/c1-7-35(8-2)28-29-14-20(22-16(3)33-40-17(22)4)24(32-28)31-21(27(37)38)13-18-9-11-19(12-10-18)23-25(39-6)30-15-34(5)26(23)36/h9-12,14-15,21H,7-8,13H2,1-6H3,(H,37,38)(H,29,31,32)/t21-/m0/s1