4-[[2-[(4-azanylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide

Systemtic Name: 4-[[2-[(4-azanylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide Openeye Name: 4-[[2-[(4-aminopyrimidin-2-yl)sulfanylmethyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide CAS Name: 4-[[2-[[(4-amino-2-pyrimidinyl)thio]methyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide IUPAC Name: 4-[[2-[(4-aminopyrimidin-2-yl)sulfanylmethyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide Traditional Name: 4-[[2-[[(4-aminopyrimidin-2-yl)thio]methyl]-4-keto-1H-quinazolin-6-yl]methyl-propargyl-amino]-N-(3-nitrobenzyl)benzamide Formula: C31H26N8O4S MolecularWeight: 606.65434

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)CSC3=NC=CC(=N3)N)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)CSC3=NC=CC(=N3)N)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H26N8O4S/c1-2-14-38(23-9-7-22(8-10-23)29(40)34-17-20-4-3-5-24(15-20)39(42)43)18-21-6-11-26-25(16-21)30(41)37-28(35-26)19-44-31-33-13-12-27(32)36-31/h1,3-13,15-16H,14,17-19H2,(H,34,40)(H2,32,33,36)(H,35,37,41)