About (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
(E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide (PubChem CID 163288429) has the molecular formula C29H32N8O3S
and a molecular weight of 572.70 g/mol. Its IUPAC name is (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide |
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| PubChem CID | 163288429 |
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| Molecular Formula | C29H32N8O3S |
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| Molecular Weight | 572.70 g/mol |
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| Exact Mass | 572.23 |
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| IUPAC Name | (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide |
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| SMILES | C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12 |
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| InChI | InChI=1S/C29H32N8O3S/c1-5-9-27(38)33-25-17-21(16-20-18-31-36(28(20)25)15-14-35(3)4)32-29-30-13-12-24(34-29)23-19-37(41(39,40)6-2)26-11-8-7-10-22(23)26/h5,7-13,16-19H,6,14-15H2,1-4H3,(H,33,38)(H,30,32,34)/b9-5+ |
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| InChIKey | XUNSOIBLPUAWID-WEVVVXLNSA-N |
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| XLogP | 4.47 |
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| TPSA | 127.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.70 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The IUPAC name of (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide (CID 163288429) is (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The canonical SMILES for (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide is C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12.
What is the InChIKey of (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The InChIKey is XUNSOIBLPUAWID-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H32N8O3S/c1-5-9-27(38)33-25-17-21(16-20-18-31-36(28(20)25)15-14-35(3)4)32-29-30-13-12-24(34-29)23-19-37(41(39,40)6-2)26-11-8-7-10-22(23)26/h5,7-13,16-19H,6,14-15H2,1-4H3,(H,33,38)(H,30,32,34)/b9-5+.
What are the key properties of (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
(E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide has a molecular weight of 572.70 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide is sourced from PubChem (CID 163288429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).