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

C23H21BrClFN6O — CID 21065489

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea (PubChem CID 21065489) has the molecular formula C23H21BrClFN6O and a molecular weight of 531.82 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea
• PubChem CID: 21065489
• Molecular Formula: C23H21BrClFN6O
• Molecular Weight: 531.82 g/mol
• Exact Mass: 530.06
• IUPAC Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea
• SMILES: O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H21BrClFN6O/c24-18-14-29-32-21(13-20(31-22(18)32)17-5-1-2-6-19(17)25)27-11-3-4-12-28-23(33)30-16-9-7-15(26)8-10-16/h1-2,5-10,13-14,27H,3-4,11-12H2,(H2,28,30,33)
• InChIKey: QYOXUMXYFXPZPN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	5.97
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-(4-fluorophenyl)urea?

The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea (CID 21065489) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea.

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

The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Nc1ccc(F)cc1.

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

The InChIKey is QYOXUMXYFXPZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN6O/c24-18-14-29-32-21(13-20(31-22(18)32)17-5-1-2-6-19(17)25)27-11-3-4-12-28-23(33)30-16-9-7-15(26)8-10-16/h1-2,5-10,13-14,27H,3-4,11-12H2,(H2,28,30,33).

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

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea has a molecular weight of 531.82 g/mol, XLogP of 5.97, 8 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-(4-fluorophenyl)urea is sourced from PubChem (CID 21065489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).