About N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 74220622) has the molecular formula C31H28ClN7O2
and a molecular weight of 566.07 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide |
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| PubChem CID | 74220622 |
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| Molecular Formula | C31H28ClN7O2 |
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| Molecular Weight | 566.07 g/mol |
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| Exact Mass | 565.20 |
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| IUPAC Name | N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1 |
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| InChI | InChI=1S/C31H28ClN7O2/c1-39(2)17-5-10-28(40)35-21-13-11-20(12-14-21)30(41)36-22-6-3-7-23(18-22)37-31-34-19-26(32)29(38-31)25-8-4-9-27-24(25)15-16-33-27/h3-16,18-19,33H,17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b10-5+ |
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| InChIKey | TZRKZDKAUKKAPI-BJMVGYQFSA-N |
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| XLogP | 6.33 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.07 |
| LogP ≤ 5 | 6.33 |
| 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 N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 74220622) is N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is TZRKZDKAUKKAPI-BJMVGYQFSA-N. The full InChI is InChI=1S/C31H28ClN7O2/c1-39(2)17-5-10-28(40)35-21-13-11-20(12-14-21)30(41)36-22-6-3-7-23(18-22)37-31-34-19-26(32)29(38-31)25-8-4-9-27-24(25)15-16-33-27/h3-16,18-19,33H,17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b10-5+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 566.07 g/mol, XLogP of 6.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 74220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).