(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium

C24H28BrN6O2+ — CID 90713416

About (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium

(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium (PubChem CID 90713416) has the molecular formula C24H28BrN6O2+ and a molecular weight of 512.43 g/mol. Its IUPAC name is (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium.

Molecular Properties

• Compound Name: (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium
• PubChem CID: 90713416
• Molecular Formula: C24H28BrN6O2+
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.15
• IUPAC Name: (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium
• SMILES: COC1COCCC1[N+](C)(C)Cc1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br
• InChI: InChI=1S/C24H28BrN6O2/c1-31(2,20-8-9-33-14-21(20)32-3)13-19-22(25)23(26)30-24(29-19)17(12-28-30)16-10-15-6-4-5-7-18(15)27-11-16/h4-7,10-12,20-21H,8-9,13-14,26H2,1-3H3/q+1
• InChIKey: RBFASQAAMAVLFB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 87.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium?

The IUPAC name of (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium (CID 90713416) is (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium.

What is the SMILES notation for (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium?

The canonical SMILES for (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium is COC1COCCC1[N+](C)(C)Cc1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br.

What is the InChIKey of (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium?

The InChIKey is RBFASQAAMAVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN6O2/c1-31(2,20-8-9-33-14-21(20)32-3)13-19-22(25)23(26)30-24(29-19)17(12-28-30)16-10-15-6-4-5-7-18(15)27-11-16/h4-7,10-12,20-21H,8-9,13-14,26H2,1-3H3/q+1.

What are the key properties of (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium?

(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium has a molecular weight of 512.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium is sourced from PubChem (CID 90713416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).