1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea

C24H20BrFN6O — CID 142871434

About 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea

1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea (PubChem CID 142871434) has the molecular formula C24H20BrFN6O and a molecular weight of 507.37 g/mol. Its IUPAC name is 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea
• PubChem CID: 142871434
• Molecular Formula: C24H20BrFN6O
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.09
• IUPAC Name: 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea
• SMILES: O=C(NCCNc1cc(-c2ccccc2C2=CC2)nc2c(Br)cnn12)Nc1ccccc1F
• InChI: InChI=1S/C24H20BrFN6O/c25-18-14-29-32-22(27-11-12-28-24(33)31-20-8-4-3-7-19(20)26)13-21(30-23(18)32)17-6-2-1-5-16(17)15-9-10-15/h1-9,13-14,27H,10-12H2,(H2,28,31,33)
• InChIKey: HJGIHOMKEFRCJL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea?

The IUPAC name of 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea (CID 142871434) is 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea.

What is the SMILES notation for 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea?

The canonical SMILES for 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea is O=C(NCCNc1cc(-c2ccccc2C2=CC2)nc2c(Br)cnn12)Nc1ccccc1F.

What is the InChIKey of 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea?

The InChIKey is HJGIHOMKEFRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN6O/c25-18-14-29-32-22(27-11-12-28-24(33)31-20-8-4-3-7-19(20)26)13-21(30-23(18)32)17-6-2-1-5-16(17)15-9-10-15/h1-9,13-14,27H,10-12H2,(H2,28,31,33).

What are the key properties of 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea?

1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea has a molecular weight of 507.37 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 142871434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).