About [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 168849824) has the molecular formula C23H26F3N7OS
and a molecular weight of 505.57 g/mol. Its IUPAC name is [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.
Molecular Properties
| Compound Name | [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol |
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| PubChem CID | 168849824 |
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| Molecular Formula | C23H26F3N7OS |
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| Molecular Weight | 505.57 g/mol |
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| Exact Mass | 505.19 |
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| IUPAC Name | [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol |
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| SMILES | CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCCC(CO)C4)c3c2C(F)(F)F)n1 |
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| InChI | InChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-4-5-14(11-32)12-34)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14,34H,4-5,8,11-12H2,1-3H3 |
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| InChIKey | XMBLJIWJCVMVRL-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 84.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.57 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 168849824) is [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCCC(CO)C4)c3c2C(F)(F)F)n1.
What is the InChIKey of [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is XMBLJIWJCVMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-4-5-14(11-32)12-34)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14,34H,4-5,8,11-12H2,1-3H3.
What are the key properties of [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 505.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 168849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).