3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H29BrN8O — CID 10053825

About 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 10053825) has the molecular formula C28H29BrN8O and a molecular weight of 573.50 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 10053825
• Molecular Formula: C28H29BrN8O
• Molecular Weight: 573.50 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Br)c2)cc1Nc1nccc(-c2cccnn2)n1
• InChI: InChI=1S/C28H29BrN8O/c1-19-5-8-22(17-26(19)34-28-30-11-9-24(33-28)25-4-3-10-31-35-25)32-27(38)20-6-7-21(23(29)16-20)18-37-14-12-36(2)13-15-37/h3-11,16-17H,12-15,18H2,1-2H3,(H,32,38)(H,30,33,34)
• InChIKey: WVSBTOGRMGUWPS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 10053825) is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Br)c2)cc1Nc1nccc(-c2cccnn2)n1.

What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is WVSBTOGRMGUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN8O/c1-19-5-8-22(17-26(19)34-28-30-11-9-24(33-28)25-4-3-10-31-35-25)32-27(38)20-6-7-21(23(29)16-20)18-37-14-12-36(2)13-15-37/h3-11,16-17H,12-15,18H2,1-2H3,(H,32,38)(H,30,33,34).

What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 573.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 10053825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).