2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide

C27H34FN8O4+ — CID 87939607

About 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide

2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide (PubChem CID 87939607) has the molecular formula C27H34FN8O4+ and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide
• PubChem CID: 87939607
• Molecular Formula: C27H34FN8O4+
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide
• SMILES: CCCN(CCO)CCCOc1cc2ncnc(NC3=C[N+](CC(N)=O)(c4cccc(F)c4)N=N3)c2cc1OC
• InChI: InChI=1S/C27H33FN8O4/c1-3-8-35(10-11-37)9-5-12-40-24-15-22-21(14-23(24)39-2)27(31-18-30-22)32-26-17-36(34-33-26,16-25(29)38)20-7-4-6-19(28)13-20/h4,6-7,13-15,17-18,37H,3,5,8-12,16H2,1-2H3,(H2-,29,30,31,32,38)/p+1
• InChIKey: WQIYUHYZKHBHMI-UHFFFAOYSA-O
• XLogP: 3.34
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide?

The IUPAC name of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide (CID 87939607) is 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide.

What is the SMILES notation for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide?

The canonical SMILES for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide is CCCN(CCO)CCCOc1cc2ncnc(NC3=C[N+](CC(N)=O)(c4cccc(F)c4)N=N3)c2cc1OC.

What is the InChIKey of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide?

The InChIKey is WQIYUHYZKHBHMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33FN8O4/c1-3-8-35(10-11-37)9-5-12-40-24-15-22-21(14-23(24)39-2)27(31-18-30-22)32-26-17-36(34-33-26,16-25(29)38)20-7-4-6-19(28)13-20/h4,6-7,13-15,17-18,37H,3,5,8-12,16H2,1-2H3,(H2-,29,30,31,32,38)/p+1.

What are the key properties of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide?

2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide has a molecular weight of 553.62 g/mol, XLogP of 3.34, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]triazol-1-ium-1-yl]acetamide is sourced from PubChem (CID 87939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).