N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide

C22H19BrClN5O — CID 21068332

About N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide (PubChem CID 21068332) has the molecular formula C22H19BrClN5O and a molecular weight of 484.79 g/mol. Its IUPAC name is N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
• PubChem CID: 21068332
• Molecular Formula: C22H19BrClN5O
• Molecular Weight: 484.79 g/mol
• Exact Mass: 483.05
• IUPAC Name: N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C22H19BrClN5O/c1-14(30)25-11-15-6-8-16(9-7-15)12-26-21-10-20(17-4-2-3-5-19(17)24)28-22-18(23)13-27-29(21)22/h2-10,13,26H,11-12H2,1H3,(H,25,30)
• InChIKey: NFPOITQCXZEQPK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide (CID 21068332) is N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.

What is the InChIKey of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide?

The InChIKey is NFPOITQCXZEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5O/c1-14(30)25-11-15-6-8-16(9-7-15)12-26-21-10-20(17-4-2-3-5-19(17)24)28-22-18(23)13-27-29(21)22/h2-10,13,26H,11-12H2,1H3,(H,25,30).

What are the key properties of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide?

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide has a molecular weight of 484.79 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 21068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).