methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-tert-butyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-tert-butyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate Openeye Name: methyl 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate CAS Name: 1-tert-butyl-5-[(2,4-diamino-5-pyrimidinyl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate Traditional Name: 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2-methoxy-7-(2-phenylethynyl)quinoline-3-carboperoxoic acid methyl ester Formula: C29H29N5O5 MolecularWeight: 527.57106

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C2=CC(=CC(=C2C(=O)C(=C1OC)C(=O)OOC)CC3=CN=C(N=C3N)N)C#CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)N1C2=CC(=CC(=C2C(=O)C(=C1OC)C(=O)OOC)CC3=CN=C(N=C3N)N)C#CC4=CC=CC=C4

InChI

InChI=1S/C29H29N5O5/c1-29(2,3)34-21-14-18(12-11-17-9-7-6-8-10-17)13-19(15-20-16-32-28(31)33-25(20)30)22(21)24(35)23(26(34)37-4)27(36)39-38-5/h6-10,13-14,16H,15H2,1-5H3,(H4,30,31,32,33)