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

IUPAC2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
SMILESCOc1c(F)ccc2c(-c3cn(Cc4cccc(C(C)(C)O)[n+]4O)nn3)nc(N)nc12
InChIInChI=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
InChIKeyQDYMBLDJLPCSKU-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.42
Rot. Bonds5

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 Name2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
PubChem CID146436662
Molecular FormulaC20H21FN7O3+
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
SMILESCOc1c(F)ccc2c(-c3cn(Cc4cccc(C(C)(C)O)[n+]4O)nn3)nc(N)nc12
InChIInChI=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
InChIKeyQDYMBLDJLPCSKU-UHFFFAOYSA-N
XLogP1.42
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).