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 |
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| PubChem CID | 174413390 |
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| Molecular Formula | C29H30N9O+ |
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| Molecular Weight | 520.62 g/mol |
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| Exact Mass | 520.26 |
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| IUPAC Name | [4-[(4-methylpiperazin-1-yl)methyl]benzoyl]imino-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]iminoazanium |
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| SMILES | Cc1ccc(N=[N+]=NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
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| 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 |
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| InChIKey | FZXPCKGKOFGDMV-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 113.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).