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

C25H26BrClN6O — CID 21065811

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea (PubChem CID 21065811) has the molecular formula C25H26BrClN6O and a molecular weight of 541.88 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea
• PubChem CID: 21065811
• Molecular Formula: C25H26BrClN6O
• Molecular Weight: 541.88 g/mol
• Exact Mass: 540.10
• IUPAC Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1
• InChI: InChI=1S/C25H26BrClN6O/c1-17(18-9-3-2-4-10-18)31-25(34)29-14-8-7-13-28-23-15-22(19-11-5-6-12-21(19)27)32-24-20(26)16-30-33(23)24/h2-6,9-12,15-17,28H,7-8,13-14H2,1H3,(H2,29,31,34)
• InChIKey: CDJVJIWTYNSFLW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.88
LogP ≤ 5	6.06
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-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea (CID 21065811) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea.

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

The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea is CC(NC(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1.

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

The InChIKey is CDJVJIWTYNSFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN6O/c1-17(18-9-3-2-4-10-18)31-25(34)29-14-8-7-13-28-23-15-22(19-11-5-6-12-21(19)27)32-24-20(26)16-30-33(23)24/h2-6,9-12,15-17,28H,7-8,13-14H2,1H3,(H2,29,31,34).

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea has a molecular weight of 541.88 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 21065811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).