About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 121312277) has the molecular formula C34H35N7O2
and a molecular weight of 573.70 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide |
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| PubChem CID | 121312277 |
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| Molecular Formula | C34H35N7O2 |
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| Molecular Weight | 573.70 g/mol |
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| Exact Mass | 573.29 |
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| IUPAC Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide |
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| SMILES | CC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12 |
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| InChI | InChI=1S/C34H35N7O2/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40)/b13-8+ |
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| InChIKey | TWFMMYCBZCJWPK-MDWZMJQESA-N |
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| XLogP | 6.80 |
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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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.70 |
| LogP ≤ 5 | 6.80 |
| 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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Analyze 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (CID 121312277) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is CC(C)c1cnc(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-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is TWFMMYCBZCJWPK-MDWZMJQESA-N. The full InChI is InChI=1S/C34H35N7O2/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40)/b13-8+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 573.70 g/mol, XLogP of 6.80, 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-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 121312277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).