About [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone
[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone (PubChem CID 11307777) has the molecular formula C29H34FN5O5S
and a molecular weight of 583.69 g/mol. Its IUPAC name is [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone.
Molecular Properties
| Compound Name | [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone |
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| PubChem CID | 11307777 |
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| Molecular Formula | C29H34FN5O5S |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.23 |
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| IUPAC Name | [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone |
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| SMILES | Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)c2ccc(CCN3CCCC3)nc2)CC1 |
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| InChI | InChI=1S/C29H34FN5O5S/c1-20-27(32-19-33-28(20)40-26-8-7-24(17-25(26)30)41(2,37)38)39-23-10-15-35(16-11-23)29(36)21-5-6-22(31-18-21)9-14-34-12-3-4-13-34/h5-8,17-19,23H,3-4,9-16H2,1-2H3 |
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| InChIKey | HDOUIWSXXJZLNT-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 114.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone (CID 11307777) is [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)c2ccc(CCN3CCCC3)nc2)CC1.
What is the InChIKey of [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone?
The InChIKey is HDOUIWSXXJZLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-20-27(32-19-33-28(20)40-26-8-7-24(17-25(26)30)41(2,37)38)39-23-10-15-35(16-11-23)29(36)21-5-6-22(31-18-21)9-14-34-12-3-4-13-34/h5-8,17-19,23H,3-4,9-16H2,1-2H3.
What are the key properties of [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone?
[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone has a molecular weight of 583.69 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 11307777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).