About 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid
2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid (PubChem CID 135333556) has the molecular formula C25H22FN5O6S
and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid.
Molecular Properties
| Compound Name | 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid |
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| PubChem CID | 135333556 |
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| Molecular Formula | C25H22FN5O6S |
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| Molecular Weight | 539.55 g/mol |
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| Exact Mass | 539.13 |
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| IUPAC Name | 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid |
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| SMILES | CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)OCC(=O)O |
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| InChI | InChI=1S/C25H22FN5O6S/c1-3-36-19-10-20(38-24(19)25(34)37-12-22(32)33)17-9-21(30-13-29-17)28-6-7-31-14(11-27)8-15-18(35-2)5-4-16(26)23(15)31/h4-5,8-10,13H,3,6-7,12H2,1-2H3,(H,32,33)(H,28,29,30) |
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| InChIKey | SXAFFEASTDVLDN-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 148.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.55 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid?
The IUPAC name of 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid (CID 135333556) is 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)OCC(=O)O.
What is the InChIKey of 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid?
The InChIKey is SXAFFEASTDVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6S/c1-3-36-19-10-20(38-24(19)25(34)37-12-22(32)33)17-9-21(30-13-29-17)28-6-7-31-14(11-27)8-15-18(35-2)5-4-16(26)23(15)31/h4-5,8-10,13H,3,6-7,12H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid?
2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid has a molecular weight of 539.55 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carbonyl]oxyacetic acid is sourced from PubChem (CID 135333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).