About propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 66896199) has the molecular formula C26H31FN4O5
and a molecular weight of 498.56 g/mol. Its IUPAC name is propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| PubChem CID | 66896199 |
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| Molecular Formula | C26H31FN4O5 |
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| Molecular Weight | 498.56 g/mol |
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| Exact Mass | 498.23 |
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| IUPAC Name | propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| SMILES | COc1cccnc1C1=CCC(F)(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)C=C1 |
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| InChI | InChI=1S/C26H31FN4O5/c1-17(2)34-25(32)31-14-9-20(10-15-31)35-23-18(3)24(30-16-29-23)36-26(27)11-7-19(8-12-26)22-21(33-4)6-5-13-28-22/h5-8,11,13,16-17,20H,9-10,12,14-15H2,1-4H3 |
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| InChIKey | CHATTZDSWGOWLJ-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 95.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 498.56 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 66896199) is propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1cccnc1C1=CCC(F)(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)C=C1.
What is the InChIKey of propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CHATTZDSWGOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-17(2)34-25(32)31-14-9-20(10-15-31)35-23-18(3)24(30-16-29-23)36-26(27)11-7-19(8-12-26)22-21(33-4)6-5-13-28-22/h5-8,11,13,16-17,20H,9-10,12,14-15H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[1-fluoro-4-(3-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 66896199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).