About 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine
2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 159770814) has the molecular formula C21H26ClFN6OSi
and a molecular weight of 461.02 g/mol. Its IUPAC name is 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine.
Molecular Properties
| Compound Name | 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine |
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| PubChem CID | 159770814 |
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| Molecular Formula | C21H26ClFN6OSi |
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| Molecular Weight | 461.02 g/mol |
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| Exact Mass | 460.16 |
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| IUPAC Name | 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine |
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| SMILES | C/N=C/C(=CN)c1cc2c(-c3cc(Cl)ncn3)n(COCC[Si](C)(C)C)nc2cc1F |
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| InChI | InChI=1S/C21H26ClFN6OSi/c1-25-11-14(10-24)15-7-16-18(8-17(15)23)28-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)27-12-26-19/h7-12H,5-6,13,24H2,1-4H3/b14-10?,25-11+ |
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| InChIKey | DXHHCYJBUAKRPK-VELAKGEISA-N |
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| XLogP | 4.60 |
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| TPSA | 91.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.02 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine (CID 159770814) is 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=CN)c1cc2c(-c3cc(Cl)ncn3)n(COCC[Si](C)(C)C)nc2cc1F.
What is the InChIKey of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is DXHHCYJBUAKRPK-VELAKGEISA-N. The full InChI is InChI=1S/C21H26ClFN6OSi/c1-25-11-14(10-24)15-7-16-18(8-17(15)23)28-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)27-12-26-19/h7-12H,5-6,13,24H2,1-4H3/b14-10?,25-11+.
What are the key properties of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine?
2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 461.02 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 159770814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).