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

C22H19BrClFN6O — CID 21065325

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

1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 21065325) has the molecular formula C22H19BrClFN6O and a molecular weight of 517.79 g/mol. Its IUPAC name is 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea
• PubChem CID: 21065325
• Molecular Formula: C22H19BrClFN6O
• Molecular Weight: 517.79 g/mol
• Exact Mass: 516.05
• IUPAC Name: 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea
• SMILES: O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)NCc1cccc(F)c1
• InChI: InChI=1S/C22H19BrClFN6O/c23-17-13-29-31-20(11-19(30-21(17)31)16-6-1-2-7-18(16)24)26-8-9-27-22(32)28-12-14-4-3-5-15(25)10-14/h1-7,10-11,13,26H,8-9,12H2,(H2,27,28,32)
• InChIKey: LPBCTMKKTVTEIM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.79
LogP ≤ 5	4.86
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea?

The IUPAC name of 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea (CID 21065325) is 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea.

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

The canonical SMILES for 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)NCc1cccc(F)c1.

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

The InChIKey is LPBCTMKKTVTEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClFN6O/c23-17-13-29-31-20(11-19(30-21(17)31)16-6-1-2-7-18(16)24)26-8-9-27-22(32)28-12-14-4-3-5-15(25)10-14/h1-7,10-11,13,26H,8-9,12H2,(H2,27,28,32).

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

1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 517.79 g/mol, XLogP of 4.86, 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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 21065325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).