3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C22H24BrN6O2+ — CID 21067197

About 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067197) has the molecular formula C22H24BrN6O2+ and a molecular weight of 484.38 g/mol. Its IUPAC name is 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 21067197
• Molecular Formula: C22H24BrN6O2+
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.11
• IUPAC Name: 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CN(C)CCOc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O
• InChI: InChI=1S/C22H24BrN6O2/c1-27(2)10-11-31-21-9-8-16(15-28(21)30)13-24-20-12-19(17-6-4-3-5-7-17)26-22-18(23)14-25-29(20)22/h3-9,12,14-15,24,30H,10-11,13H2,1-2H3/q+1
• InChIKey: QCGJELIFDDPVAQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 78.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 21067197) is 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CN(C)CCOc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.

What is the InChIKey of 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is QCGJELIFDDPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN6O2/c1-27(2)10-11-31-21-9-8-16(15-28(21)30)13-24-20-12-19(17-6-4-3-5-7-17)26-22-18(23)14-25-29(20)22/h3-9,12,14-15,24,30H,10-11,13H2,1-2H3/q+1.

What are the key properties of 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 484.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).