2-phenylethynyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-4-oxidanylidene-1-phenyl-2H-quinoline-3-carboxylate

Systemtic Name: 2-phenylethynyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-4-oxidanylidene-1-phenyl-2H-quinoline-3-carboxylate Openeye Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-1-phenyl-2H-quinoline-3-carboxylate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-4-oxo-1-phenyl-2H-quinoline-3-carboxylic acid 2-phenylethynyl ester IUPAC Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-1-phenyl-2H-quinoline-3-carboxylate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2,3-dimethoxy-1-phenyl-2H-quinoline-3-carboxylic acid 2-phenylethynyl ester Formula: C31H27N5O5 MolecularWeight: 549.57658

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(=O)C2=C(C=CC=C2N1C3=CC=CC=C3)CC4=CN=C(N=C4N)N)(C(=O)OC#CC5=CC=CC=C5)OC

Isomeric SMILES

COC1C(C(=O)C2=C(C=CC=C2N1C3=CC=CC=C3)CC4=CN=C(N=C4N)N)(C(=O)OC#CC5=CC=CC=C5)OC

InChI

InChI=1S/C31H27N5O5/c1-39-28-31(40-2,29(38)41-17-16-20-10-5-3-6-11-20)26(37)25-21(18-22-19-34-30(33)35-27(22)32)12-9-15-24(25)36(28)23-13-7-4-8-14-23/h3-15,19,28H,18H2,1-2H3,(H4,32,33,34,35)