About N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 121302694) has the molecular formula C33H30N8O2
and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
Molecular Properties
| Compound Name | N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide |
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| PubChem CID | 121302694 |
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| Molecular Formula | C33H30N8O2 |
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| Molecular Weight | 570.66 g/mol |
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| Exact Mass | 570.25 |
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| IUPAC Name | N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide |
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| SMILES | Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1 |
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| InChI | InChI=1S/C33H30N8O2/c1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3/h4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40)/b9-6+ |
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| InChIKey | QBKKIHULSIJEIO-RMKNXTFCSA-N |
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| XLogP | 5.86 |
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| TPSA | 138.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 570.66 |
| LogP ≤ 5 | 5.86 |
| 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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Analyze N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 121302694) is N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is QBKKIHULSIJEIO-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H30N8O2/c1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3/h4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40)/b9-6+.
What are the key properties of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 570.66 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 121302694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).