About (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
(1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 66574514) has the molecular formula C21H25FN4O6S
and a molecular weight of 480.52 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| PubChem CID | 66574514 |
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| Molecular Formula | C21H25FN4O6S |
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| Molecular Weight | 480.52 g/mol |
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| Exact Mass | 480.15 |
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| IUPAC Name | (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| SMILES | Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F |
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| InChI | InChI=1S/C21H25FN4O6S/c1-13-15(4-5-16(25-13)33(3,28)29)31-19-17(22)18(23-12-24-19)30-14-6-10-26(11-7-14)20(27)32-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3 |
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| InChIKey | TZEYAXGGRICVIJ-UHFFFAOYSA-N |
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| XLogP | 3.05 |
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| TPSA | 120.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 480.52 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 66574514) is (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is TZEYAXGGRICVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-13-15(4-5-16(25-13)33(3,28)29)31-19-17(22)18(23-12-24-19)30-14-6-10-26(11-7-14)20(27)32-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 66574514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).