About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 74221540) has the molecular formula C33H33N7O2
and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide |
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| PubChem CID | 74221540 |
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| Molecular Formula | C33H33N7O2 |
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| Molecular Weight | 559.67 g/mol |
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| Exact Mass | 559.27 |
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| IUPAC Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide |
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| SMILES | CCc1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12 |
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| InChI | InChI=1S/C33H33N7O2/c1-4-22-20-35-33(39-31(22)28-21-34-29-12-6-5-11-27(28)29)38-26-10-7-9-25(19-26)37-32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-40(2)3/h5-17,19-21,34H,4,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/b13-8+ |
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| InChIKey | NGJZZNXZCNMUCG-MDWZMJQESA-N |
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| XLogP | 6.24 |
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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 | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.67 |
| LogP ≤ 5 | 6.24 |
| 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-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 74221540) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is CCc1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is NGJZZNXZCNMUCG-MDWZMJQESA-N. The full InChI is InChI=1S/C33H33N7O2/c1-4-22-20-35-33(39-31(22)28-21-34-29-12-6-5-11-27(28)29)38-26-10-7-9-25(19-26)37-32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-40(2)3/h5-17,19-21,34H,4,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/b13-8+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 6.24, 10 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-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 74221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).