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

C22H19BrClN5OS — CID 21067439

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide (PubChem CID 21067439) has the molecular formula C22H19BrClN5OS and a molecular weight of 516.85 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide
• PubChem CID: 21067439
• Molecular Formula: C22H19BrClN5OS
• Molecular Weight: 516.85 g/mol
• Exact Mass: 515.02
• IUPAC Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide
• SMILES: CSc1ccccc1C(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C22H19BrClN5OS/c1-31-19-9-5-3-7-15(19)22(30)26-11-10-25-20-12-18(14-6-2-4-8-17(14)24)28-21-16(23)13-27-29(20)21/h2-9,12-13,25H,10-11H2,1H3,(H,26,30)
• InChIKey: KNIUKMAJWOALBD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide?

The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide (CID 21067439) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide.

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

The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

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

The InChIKey is KNIUKMAJWOALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5OS/c1-31-19-9-5-3-7-15(19)22(30)26-11-10-25-20-12-18(14-6-2-4-8-17(14)24)28-21-16(23)13-27-29(20)21/h2-9,12-13,25H,10-11H2,1H3,(H,26,30).

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide has a molecular weight of 516.85 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 21067439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).