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

Systemtic Name: 2-phenylethynyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-4-oxidanylidene-1-propyl-2H-quinoline-3-carboxylate Openeye Name: 2-phenylethynyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-1-propyl-2H-quinoline-3-carboxylate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-4-oxo-1-propyl-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-propyl-2H-quinoline-3-carboxylate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2,3-dimethoxy-1-propyl-2H-quinoline-3-carboxylic acid 2-phenylethynyl ester Formula: C28H29N5O5 MolecularWeight: 515.56036

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(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

CCCN1C(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/C28H29N5O5/c1-4-14-33-21-12-8-11-19(16-20-17-31-27(30)32-24(20)29)22(21)23(34)28(37-3,25(33)36-2)26(35)38-15-13-18-9-6-5-7-10-18/h5-12,17,25H,4,14,16H2,1-3H3,(H4,29,30,31,32)