About 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (PubChem CID 66648999) has the molecular formula C31H27FN6O5S
and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide |
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| PubChem CID | 66648999 |
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| Molecular Formula | C31H27FN6O5S |
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| Molecular Weight | 614.66 g/mol |
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| Exact Mass | 614.17 |
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| IUPAC Name | 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide |
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| SMILES | COc1ccccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cnc(N5CCOCC5)nc4)sc23)c(F)c1 |
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| InChI | InChI=1S/C31H27FN6O5S/c1-41-24-5-3-2-4-21(24)37-30(40)27(29(33)39)18-6-7-23(20(32)14-18)43-25-8-9-34-22-15-26(44-28(22)25)19-16-35-31(36-17-19)38-10-12-42-13-11-38/h2-9,14-17,27H,10-13H2,1H3,(H2,33,39)(H,37,40) |
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| InChIKey | SZAFNPCBTVSVCY-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 141.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.66 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (CID 66648999) is 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cnc(N5CCOCC5)nc4)sc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The InChIKey is SZAFNPCBTVSVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O5S/c1-41-24-5-3-2-4-21(24)37-30(40)27(29(33)39)18-6-7-23(20(32)14-18)43-25-8-9-34-22-15-26(44-28(22)25)19-16-35-31(36-17-19)38-10-12-42-13-11-38/h2-9,14-17,27H,10-13H2,1H3,(H2,33,39)(H,37,40).
What are the key properties of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide has a molecular weight of 614.66 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 66648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).