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

Systemtic Name: 2-phenylethynyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-4-oxidanylidene-1,2-dihydroquinoline-3-carboxylate Openeye Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-1,2-dihydroquinoline-3-carboxylate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-4-oxo-1,2-dihydroquinoline-3-carboxylic acid 2-phenylethynyl ester IUPAC Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-1,2-dihydroquinoline-3-carboxylate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2,3-dimethoxy-1,2-dihydroquinoline-3-carboxylic acid 2-phenylethynyl ester Formula: C25H23N5O5 MolecularWeight: 473.48062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(=O)C2=C(C=CC=C2N1)CC3=CN=C(N=C3N)N)(C(=O)OC#CC4=CC=CC=C4)OC

Isomeric SMILES

COC1C(C(=O)C2=C(C=CC=C2N1)CC3=CN=C(N=C3N)N)(C(=O)OC#CC4=CC=CC=C4)OC

InChI

InChI=1S/C25H23N5O5/c1-33-22-25(34-2,23(32)35-12-11-15-7-4-3-5-8-15)20(31)19-16(9-6-10-18(19)29-22)13-17-14-28-24(27)30-21(17)26/h3-10,14,22,29H,13H2,1-2H3,(H4,26,27,28,30)