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

C21H19BrClN5OS — CID 21068144

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide (PubChem CID 21068144) has the molecular formula C21H19BrClN5OS and a molecular weight of 504.84 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
• PubChem CID: 21068144
• Molecular Formula: C21H19BrClN5OS
• Molecular Weight: 504.84 g/mol
• Exact Mass: 503.02
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
• SMILES: O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccsc1
• InChI: InChI=1S/C21H19BrClN5OS/c22-16-12-26-28-19(11-18(27-20(16)28)15-5-1-2-6-17(15)23)24-8-3-4-9-25-21(29)14-7-10-30-13-14/h1-2,5-7,10-13,24H,3-4,8-9H2,(H,25,29)
• InChIKey: DIZRFRHGRLBPSW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.84
LogP ≤ 5	5.50
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]thiophene-3-carboxamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide (CID 21068144) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide.

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

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccsc1.

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

The InChIKey is DIZRFRHGRLBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5OS/c22-16-12-26-28-19(11-18(27-20(16)28)15-5-1-2-6-17(15)23)24-8-3-4-9-25-21(29)14-7-10-30-13-14/h1-2,5-7,10-13,24H,3-4,8-9H2,(H,25,29).

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide has a molecular weight of 504.84 g/mol, XLogP of 5.50, 8 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]thiophene-3-carboxamide is sourced from PubChem (CID 21068144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).