About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 135331337) has the molecular formula C34H36N8O
and a molecular weight of 572.72 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide |
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| PubChem CID | 135331337 |
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| Molecular Formula | C34H36N8O |
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| Molecular Weight | 572.72 g/mol |
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| Exact Mass | 572.30 |
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| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide |
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| SMILES | Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1 |
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| InChI | InChI=1S/C34H36N8O/c1-24-9-10-28(19-32(24)39-34-35-12-11-31(38-34)27-7-5-4-6-8-27)33(43)37-29-17-26(22-41-15-13-40(3)14-16-41)18-30(20-29)42-21-25(2)36-23-42/h4-12,17-21,23H,13-16,22H2,1-3H3,(H,37,43)(H,35,38,39) |
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| InChIKey | FPILCJQVCVIRHQ-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 91.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.72 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 135331337) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is FPILCJQVCVIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O/c1-24-9-10-28(19-32(24)39-34-35-12-11-31(38-34)27-7-5-4-6-8-27)33(43)37-29-17-26(22-41-15-13-40(3)14-16-41)18-30(20-29)42-21-25(2)36-23-42/h4-12,17-21,23H,13-16,22H2,1-3H3,(H,37,43)(H,35,38,39).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 572.72 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 135331337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).