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

Systemtic Name: 2-phenylethynyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-1-methyl-4-oxidanylidene-2H-quinoline-3-carboxylate Openeye Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-1-methyl-4-oxo-2H-quinoline-3-carboxylate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-1-methyl-4-oxo-2H-quinoline-3-carboxylic acid 2-phenylethynyl ester IUPAC Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-1-methyl-4-oxo-2H-quinoline-3-carboxylate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2,3-dimethoxy-1-methyl-2H-quinoline-3-carboxylic acid 2-phenylethynyl ester Formula: C26H25N5O5 MolecularWeight: 487.5072

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(C(C(=O)C2=C(C=CC=C21)CC3=CN=C(N=C3N)N)(C(=O)OC#CC4=CC=CC=C4)OC)OC

Isomeric SMILES

CN1C(C(C(=O)C2=C(C=CC=C21)CC3=CN=C(N=C3N)N)(C(=O)OC#CC4=CC=CC=C4)OC)OC

InChI

InChI=1S/C26H25N5O5/c1-31-19-11-7-10-17(14-18-15-29-25(28)30-22(18)27)20(19)21(32)26(35-3,23(31)34-2)24(33)36-13-12-16-8-5-4-6-9-16/h4-11,15,23H,14H2,1-3H3,(H4,27,28,29,30)