4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C38H42N7O2+ — CID 123942484

About 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 123942484) has the molecular formula C38H42N7O2+ and a molecular weight of 628.80 g/mol. Its IUPAC name is 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 123942484
• Molecular Formula: C38H42N7O2+
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.34
• IUPAC Name: 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COCCc4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C38H41N7O2/c1-29-10-15-34(25-36(29)43-38-40-19-16-35(42-38)33-9-6-18-39-26-33)41-37(46)32-13-11-31(12-14-32)27-44-20-22-45(2,23-21-44)28-47-24-17-30-7-4-3-5-8-30/h3-16,18-19,25-26H,17,20-24,27-28H2,1-2H3,(H-,40,41,42,43,46)/p+1
• InChIKey: QGYPKAITEIENMZ-UHFFFAOYSA-O
• XLogP: 6.32
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 123942484) is 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COCCc4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is QGYPKAITEIENMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H41N7O2/c1-29-10-15-34(25-36(29)43-38-40-19-16-35(42-38)33-9-6-18-39-26-33)41-37(46)32-13-11-31(12-14-32)27-44-20-22-45(2,23-21-44)28-47-24-17-30-7-4-3-5-8-30/h3-16,18-19,25-26H,17,20-24,27-28H2,1-2H3,(H-,40,41,42,43,46)/p+1.

What are the key properties of 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 628.80 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-methyl-4-(2-phenylethoxymethyl)piperazin-4-ium-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 123942484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).