About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 155535959) has the molecular formula C35H33N7O2
and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide |
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| PubChem CID | 155535959 |
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| Molecular Formula | C35H33N7O2 |
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| Molecular Weight | 583.70 g/mol |
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| Exact Mass | 583.27 |
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| IUPAC Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1 |
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| InChI | InChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+ |
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| InChIKey | YYHURGHJHGISNF-KPKJPENVSA-N |
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| XLogP | 6.94 |
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| TPSA | 111.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 583.70 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 155535959) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is YYHURGHJHGISNF-KPKJPENVSA-N. The full InChI is InChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 155535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).