N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide

C26H23BrClN5O2S — CID 21068133

About N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide (PubChem CID 21068133) has the molecular formula C26H23BrClN5O2S and a molecular weight of 584.93 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide
• PubChem CID: 21068133
• Molecular Formula: C26H23BrClN5O2S
• Molecular Weight: 584.93 g/mol
• Exact Mass: 583.04
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide
• SMILES: O=S(=O)(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cccc2ccccc12
• InChI: InChI=1S/C26H23BrClN5O2S/c27-21-17-30-33-25(16-23(32-26(21)33)20-11-3-4-12-22(20)28)29-14-5-6-15-31-36(34,35)24-13-7-9-18-8-1-2-10-19(18)24/h1-4,7-13,16-17,29,31H,5-6,14-15H2
• InChIKey: VEYTYDACVWZCPW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide (CID 21068133) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide?

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide is O=S(=O)(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cccc2ccccc12.

What is the InChIKey of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide?

The InChIKey is VEYTYDACVWZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN5O2S/c27-21-17-30-33-25(16-23(32-26(21)33)20-11-3-4-12-22(20)28)29-14-5-6-15-31-36(34,35)24-13-7-9-18-8-1-2-10-19(18)24/h1-4,7-13,16-17,29,31H,5-6,14-15H2.

What are the key properties of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide?

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide has a molecular weight of 584.93 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 21068133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).