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

C23H17BrClN5O2 — CID 21067510

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 21067510) has the molecular formula C23H17BrClN5O2 and a molecular weight of 510.78 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 21067510
• Molecular Formula: C23H17BrClN5O2
• Molecular Weight: 510.78 g/mol
• Exact Mass: 509.03
• IUPAC Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cc2ccccc2o1
• InChI: InChI=1S/C23H17BrClN5O2/c24-16-13-28-30-21(12-18(29-22(16)30)15-6-2-3-7-17(15)25)26-9-10-27-23(31)20-11-14-5-1-4-8-19(14)32-20/h1-8,11-13,26H,9-10H2,(H,27,31)
• InChIKey: BNVGRXQPXLATSE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	5.40
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-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide (CID 21067510) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cc2ccccc2o1.

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

The InChIKey is BNVGRXQPXLATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN5O2/c24-16-13-28-30-21(12-18(29-22(16)30)15-6-2-3-7-17(15)25)26-9-10-27-23(31)20-11-14-5-1-4-8-19(14)32-20/h1-8,11-13,26H,9-10H2,(H,27,31).

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 510.78 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21067510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).