About [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 90166703) has the molecular formula C22H24F3N7O3
and a molecular weight of 491.47 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.
Molecular Properties
| Compound Name | [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone |
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| PubChem CID | 90166703 |
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| Molecular Formula | C22H24F3N7O3 |
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| Molecular Weight | 491.47 g/mol |
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| Exact Mass | 491.19 |
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| IUPAC Name | [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone |
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| SMILES | CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21 |
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| InChI | InChI=1S/C22H24F3N7O3/c1-3-32-18(13-4-5-16(26-8-13)22(23,24)25)29-17-19(32)27-12-28-20(17)35-14-6-7-30(9-14)21(33)31-10-15(11-31)34-2/h4-5,8,12,14-15H,3,6-7,9-11H2,1-2H3/t14-/m0/s1 |
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| InChIKey | YTYSIVBLSXQKNP-AWEZNQCLSA-N |
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| XLogP | 2.83 |
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| TPSA | 98.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.47 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (CID 90166703) is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is YTYSIVBLSXQKNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-3-32-18(13-4-5-16(26-8-13)22(23,24)25)29-17-19(32)27-12-28-20(17)35-14-6-7-30(9-14)21(33)31-10-15(11-31)34-2/h4-5,8,12,14-15H,3,6-7,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 491.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 90166703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).