About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 134451950) has the molecular formula C31H29N7O2
and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide |
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| PubChem CID | 134451950 |
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| Molecular Formula | C31H29N7O2 |
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| Molecular Weight | 531.62 g/mol |
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| Exact Mass | 531.24 |
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| IUPAC Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1 |
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| InChI | InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+ |
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| InChIKey | MJJJRRMQCUUKEO-IZZDOVSWSA-N |
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| XLogP | 5.68 |
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| TPSA | 115.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.62 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide (CID 134451950) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is MJJJRRMQCUUKEO-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 531.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 134451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).