4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide

C29H30N8O3 — CID 10007424

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide (PubChem CID 10007424) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
• PubChem CID: 10007424
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H30N8O3/c1-20-5-8-24(17-26(20)34-29-31-11-9-25(33-29)22-4-3-10-30-18-22)32-28(38)21-6-7-23(27(16-21)37(39)40)19-36-14-12-35(2)13-15-36/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,38)(H,31,33,34)
• InChIKey: HJHDSGUMDNJQMH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide (CID 10007424) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is HJHDSGUMDNJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-20-5-8-24(17-26(20)34-29-31-11-9-25(33-29)22-4-3-10-30-18-22)32-28(38)21-6-7-23(27(16-21)37(39)40)19-36-14-12-35(2)13-15-36/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,38)(H,31,33,34).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 538.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 10007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).