2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol

C20H21FN7O3+ — CID 146436662

About 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol

2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol (PubChem CID 146436662) has the molecular formula C20H21FN7O3+ and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
• PubChem CID: 146436662
• Molecular Formula: C20H21FN7O3+
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.17
• IUPAC Name: 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
• SMILES: COc1c(F)ccc2c(-c3cn(Cc4cccc(C(C)(C)O)[n+]4O)nn3)nc(N)nc12
• InChI: InChI=1S/C20H21FN7O3/c1-20(2,29)15-6-4-5-11(28(15)30)9-27-10-14(25-26-27)16-12-7-8-13(21)18(31-3)17(12)24-19(22)23-16/h4-8,10,29-30H,9H2,1-3H3,(H2,22,23,24)/q+1
• InChIKey: QDYMBLDJLPCSKU-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol?

The IUPAC name of 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol (CID 146436662) is 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol.

What is the SMILES notation for 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol?

The canonical SMILES for 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol is COc1c(F)ccc2c(-c3cn(Cc4cccc(C(C)(C)O)[n+]4O)nn3)nc(N)nc12.

What is the InChIKey of 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol?

The InChIKey is QDYMBLDJLPCSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN7O3/c1-20(2,29)15-6-4-5-11(28(15)30)9-27-10-14(25-26-27)16-12-7-8-13(21)18(31-3)17(12)24-19(22)23-16/h4-8,10,29-30H,9H2,1-3H3,(H2,22,23,24)/q+1.

What are the key properties of 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol?

2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol has a molecular weight of 426.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol is sourced from PubChem (CID 146436662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).