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

C27H21BrClN5O2 — CID 21067495

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide (PubChem CID 21067495) has the molecular formula C27H21BrClN5O2 and a molecular weight of 562.86 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
• PubChem CID: 21067495
• Molecular Formula: C27H21BrClN5O2
• Molecular Weight: 562.86 g/mol
• Exact Mass: 561.06
• IUPAC Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
• SMILES: O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C27H21BrClN5O2/c28-22-17-32-34-25(16-24(33-26(22)34)21-8-4-5-9-23(21)29)30-14-15-31-27(35)18-10-12-20(13-11-18)36-19-6-2-1-3-7-19/h1-13,16-17,30H,14-15H2,(H,31,35)
• InChIKey: CXLVEQCCOFCQAR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	6.45
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]-4-phenoxybenzamide?

The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide (CID 21067495) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide.

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

The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide is O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Oc2ccccc2)cc1.

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

The InChIKey is CXLVEQCCOFCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN5O2/c28-22-17-32-34-25(16-24(33-26(22)34)21-8-4-5-9-23(21)29)30-14-15-31-27(35)18-10-12-20(13-11-18)36-19-6-2-1-3-7-19/h1-13,16-17,30H,14-15H2,(H,31,35).

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide has a molecular weight of 562.86 g/mol, XLogP of 6.45, 8 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]-4-phenoxybenzamide is sourced from PubChem (CID 21067495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).