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

C29H30N9O+ — CID 174413390

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

[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium (PubChem CID 174413390) has the molecular formula C29H30N9O+ and a molecular weight of 520.62 g/mol. Its IUPAC name is [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium.

Molecular Properties

• Compound Name: [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium
• PubChem CID: 174413390
• Molecular Formula: C29H30N9O+
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.26
• IUPAC Name: [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium
• SMILES: Cc1ccc(N=[N+]=NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H30N9O/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)34-36-35-28(39)23-8-6-22(7-9-23)20-38-16-14-37(2)15-17-38/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,32,33)/q+1
• InChIKey: FZXPCKGKOFGDMV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 113.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium (CID 174413390) is [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium.

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

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

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

The InChIKey is FZXPCKGKOFGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N9O/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)34-36-35-28(39)23-8-6-22(7-9-23)20-38-16-14-37(2)15-17-38/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]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium?

[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium has a molecular weight of 520.62 g/mol, XLogP of 4.78, 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]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium is sourced from PubChem (CID 174413390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).