4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide

C33H36FN7O4 — CID 135480258

About 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide

4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135480258) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
• PubChem CID: 135480258
• Molecular Formula: C33H36FN7O4
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.28
• IUPAC Name: 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(CN(C)CCN(C)C)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
• InChI: InChI=1S/C33H36FN7O4/c1-6-12-40(25-10-11-27(29(34)18-25)32(42)35-19-23-8-7-9-26(16-23)41(44)45)20-24-17-28-30(15-22(24)2)36-31(37-33(28)43)21-39(5)14-13-38(3)4/h1,7-11,15-18H,12-14,19-21H2,2-5H3,(H,35,42)(H,36,37,43)
• InChIKey: ZYKSJLAMYCFPOX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?

The IUPAC name of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide (CID 135480258) is 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide.

What is the SMILES notation for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?

The canonical SMILES for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1cc2c(=O)[nH]c(CN(C)CCN(C)C)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1.

What is the InChIKey of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?

The InChIKey is ZYKSJLAMYCFPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-6-12-40(25-10-11-27(29(34)18-25)32(42)35-19-23-8-7-9-26(16-23)41(44)45)20-24-17-28-30(15-22(24)2)36-31(37-33(28)43)21-39(5)14-13-38(3)4/h1,7-11,15-18H,12-14,19-21H2,2-5H3,(H,35,42)(H,36,37,43).

What are the key properties of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?

4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 613.69 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135480258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).