N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide

C23H19BrCl3N5O — CID 21068040

About N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide (PubChem CID 21068040) has the molecular formula C23H19BrCl3N5O and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
• PubChem CID: 21068040
• Molecular Formula: C23H19BrCl3N5O
• Molecular Weight: 567.70 g/mol
• Exact Mass: 564.98
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
• SMILES: O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H19BrCl3N5O/c24-15-13-30-32-20(12-19(31-22(15)32)14-6-1-2-7-16(14)25)28-10-3-4-11-29-23(33)21-17(26)8-5-9-18(21)27/h1-2,5-9,12-13,28H,3-4,10-11H2,(H,29,33)
• InChIKey: RUWKNYYSQGHPMG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-2,6-dichlorobenzamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide (CID 21068040) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide.

What is the SMILES notation for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide?

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c(Cl)cccc1Cl.

What is the InChIKey of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide?

The InChIKey is RUWKNYYSQGHPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl3N5O/c24-15-13-30-32-20(12-19(31-22(15)32)14-6-1-2-7-16(14)25)28-10-3-4-11-29-23(33)21-17(26)8-5-9-18(21)27/h1-2,5-9,12-13,28H,3-4,10-11H2,(H,29,33).

What are the key properties of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide?

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide has a molecular weight of 567.70 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2,6-dichlorobenzamide is sourced from PubChem (CID 21068040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).