About 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25017557) has the molecular formula C35H34IN7O
and a molecular weight of 695.61 g/mol. Its IUPAC name is 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
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| PubChem CID | 25017557 |
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| Molecular Formula | C35H34IN7O |
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| Molecular Weight | 695.61 g/mol |
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| Exact Mass | 695.19 |
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| IUPAC Name | 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
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| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(I)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C35H34IN7O/c1-25-4-13-31(21-33(25)41-35-38-16-14-32(40-35)29-3-2-15-37-22-29)39-34(44)28-9-5-26(6-10-28)23-42-17-19-43(20-18-42)24-27-7-11-30(36)12-8-27/h2-16,21-22H,17-20,23-24H2,1H3,(H,39,44)(H,38,40,41) |
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| InChIKey | SPBYVRXRBROCFD-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 86.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 695.61 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25017557) is 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(I)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is SPBYVRXRBROCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34IN7O/c1-25-4-13-31(21-33(25)41-35-38-16-14-32(40-35)29-3-2-15-37-22-29)39-34(44)28-9-5-26(6-10-28)23-42-17-19-43(20-18-42)24-27-7-11-30(36)12-8-27/h2-16,21-22H,17-20,23-24H2,1H3,(H,39,44)(H,38,40,41).
What are the key properties of 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 695.61 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-iodophenyl)methyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25017557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).