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

C23H22BrClN6O — CID 21065760

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

1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea (PubChem CID 21065760) has the molecular formula C23H22BrClN6O and a molecular weight of 513.83 g/mol. Its IUPAC name is 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea
• PubChem CID: 21065760
• Molecular Formula: C23H22BrClN6O
• Molecular Weight: 513.83 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1
• InChI: InChI=1S/C23H22BrClN6O/c1-15(16-7-3-2-4-8-16)29-23(32)27-12-11-26-21-13-20(17-9-5-6-10-19(17)25)30-22-18(24)14-28-31(21)22/h2-10,13-15,26H,11-12H2,1H3,(H2,27,29,32)
• InChIKey: SMUPVFQBQQGDAY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.83
LogP ≤ 5	5.28
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-(1-phenylethyl)urea?

The IUPAC name of 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea (CID 21065760) is 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea.

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

The canonical SMILES for 1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea is CC(NC(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1.

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

The InChIKey is SMUPVFQBQQGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN6O/c1-15(16-7-3-2-4-8-16)29-23(32)27-12-11-26-21-13-20(17-9-5-6-10-19(17)25)30-22-18(24)14-28-31(21)22/h2-10,13-15,26H,11-12H2,1H3,(H2,27,29,32).

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

1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea has a molecular weight of 513.83 g/mol, XLogP of 5.28, 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-(1-phenylethyl)urea is sourced from PubChem (CID 21065760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).