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

C23H23BrClN5O2S — CID 21067735

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

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide (PubChem CID 21067735) has the molecular formula C23H23BrClN5O2S and a molecular weight of 548.89 g/mol. Its IUPAC name is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
• PubChem CID: 21067735
• Molecular Formula: C23H23BrClN5O2S
• Molecular Weight: 548.89 g/mol
• Exact Mass: 547.04
• IUPAC Name: N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C23H23BrClN5O2S/c1-2-10-33(31,32)28-14-17-7-5-6-16(11-17)13-26-22-12-21(18-8-3-4-9-20(18)25)29-23-19(24)15-27-30(22)23/h3-9,11-12,15,26,28H,2,10,13-14H2,1H3
• InChIKey: VQIJPUOJKLIPHF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.89
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide (CID 21067735) is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.

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

The InChIKey is VQIJPUOJKLIPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN5O2S/c1-2-10-33(31,32)28-14-17-7-5-6-16(11-17)13-26-22-12-21(18-8-3-4-9-20(18)25)29-23-19(24)15-27-30(22)23/h3-9,11-12,15,26,28H,2,10,13-14H2,1H3.

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

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide has a molecular weight of 548.89 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 21067735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).