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

C29H30N7O2+ — CID 123180980

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

[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium (PubChem CID 123180980) has the molecular formula C29H30N7O2+ and a molecular weight of 508.61 g/mol. Its IUPAC name is [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium.

Molecular Properties

• Compound Name: [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium
• PubChem CID: 123180980
• Molecular Formula: C29H30N7O2+
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium
• SMILES: Cc1ccc([N+](=O)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H30N7O2/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)36(38)28(37)23-8-6-22(7-9-23)20-35-16-14-34(2)15-17-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,32,33)/q+1
• InChIKey: QPIILEABPRNTLN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 94.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium (CID 123180980) is [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium.

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

The canonical SMILES for [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium is Cc1ccc([N+](=O)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is QPIILEABPRNTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N7O2/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)36(38)28(37)23-8-6-22(7-9-23)20-35-16-14-34(2)15-17-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,32,33)/q+1.

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

[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium has a molecular weight of 508.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium is sourced from PubChem (CID 123180980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).