3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

C29H25BrN6O2 — CID 149421310

About 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (PubChem CID 149421310) has the molecular formula C29H25BrN6O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 149421310
• Molecular Formula: C29H25BrN6O2
• Molecular Weight: 569.46 g/mol
• Exact Mass: 568.12
• IUPAC Name: 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
• SMILES: CC(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4C)nc4c(Br)cnn34)c2)c1
• InChI: InChI=1S/C29H25BrN6O2/c1-18-7-3-4-12-24(18)26-15-27(36-28(35-26)25(30)17-32-36)31-16-20-8-5-10-22(13-20)34-29(38)21-9-6-11-23(14-21)33-19(2)37/h3-15,17,31H,16H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: YTFHKJMQIZSFMI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (CID 149421310) is 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.

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

The canonical SMILES for 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4C)nc4c(Br)cnn34)c2)c1.

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

The InChIKey is YTFHKJMQIZSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN6O2/c1-18-7-3-4-12-24(18)26-15-27(36-28(35-26)25(30)17-32-36)31-16-20-8-5-10-22(13-20)34-29(38)21-9-6-11-23(14-21)33-19(2)37/h3-15,17,31H,16H2,1-2H3,(H,33,37)(H,34,38).

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

3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide has a molecular weight of 569.46 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 149421310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).