4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

C21H19BrFN5O3S — CID 70879540

About 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 70879540) has the molecular formula C21H19BrFN5O3S and a molecular weight of 520.38 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
• PubChem CID: 70879540
• Molecular Formula: C21H19BrFN5O3S
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.04
• IUPAC Name: 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
• SMILES: COCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C21H19BrFN5O3S/c1-31-11-10-25-32(29,30)15-8-6-14(7-9-15)26-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-24-28(20)21/h2-9,12-13,25-26H,10-11H2,1H3
• InChIKey: XAPFMKLGKCXNJR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 70879540) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.

What is the InChIKey of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The InChIKey is XAPFMKLGKCXNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3S/c1-31-11-10-25-32(29,30)15-8-6-14(7-9-15)26-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-24-28(20)21/h2-9,12-13,25-26H,10-11H2,1H3.

What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 520.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 70879540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).