About N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide
N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide (PubChem CID 163288457) has the molecular formula C28H30N8O3S
and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide |
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| PubChem CID | 163288457 |
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| Molecular Formula | C28H30N8O3S |
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| Molecular Weight | 558.67 g/mol |
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| Exact Mass | 558.22 |
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| IUPAC Name | N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12 |
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| InChI | InChI=1S/C28H30N8O3S/c1-5-26(37)32-24-16-20(15-19-17-30-35(27(19)24)14-13-34(3)4)31-28-29-12-11-23(33-28)22-18-36(40(38,39)6-2)25-10-8-7-9-21(22)25/h5,7-12,15-18H,1,6,13-14H2,2-4H3,(H,32,37)(H,29,31,33) |
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| InChIKey | CSWQIJHWANKHAQ-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.67 |
| LogP ≤ 5 | 4.08 |
| 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 N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide (CID 163288457) is N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide?
The InChIKey is CSWQIJHWANKHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-5-26(37)32-24-16-20(15-19-17-30-35(27(19)24)14-13-34(3)4)31-28-29-12-11-23(33-28)22-18-36(40(38,39)6-2)25-10-8-7-9-21(22)25/h5,7-12,15-18H,1,6,13-14H2,2-4H3,(H,32,37)(H,29,31,33).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide?
N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide has a molecular weight of 558.67 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide is sourced from PubChem (CID 163288457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).