About (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
(1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237988) has the molecular formula C22H31FN4O7S
and a molecular weight of 514.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
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| PubChem CID | 53237988 |
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| Molecular Formula | C22H31FN4O7S |
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| Molecular Weight | 514.58 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
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| SMILES | CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(C)(=O)=O)CC3)c2F)CC1 |
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| InChI | InChI=1S/C22H31FN4O7S/c1-22(5-6-22)34-21(28)26-9-14-11-31-12-15(10-26)18(14)33-20-17(23)19(24-13-25-20)32-16-3-7-27(8-4-16)35(2,29)30/h13-16,18H,3-12H2,1-2H3 |
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| InChIKey | IRQCLOHUTSAEBE-UHFFFAOYSA-N |
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| XLogP | 1.43 |
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| TPSA | 120.39 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.58 |
| LogP ≤ 5 | 1.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237988) is (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(C)(=O)=O)CC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is IRQCLOHUTSAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O7S/c1-22(5-6-22)34-21(28)26-9-14-11-31-12-15(10-26)18(14)33-20-17(23)19(24-13-25-20)32-16-3-7-27(8-4-16)35(2,29)30/h13-16,18H,3-12H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).