About [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone
[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 23728550) has the molecular formula C25H30FN7O3
and a molecular weight of 495.56 g/mol. Its IUPAC name is [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone |
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| PubChem CID | 23728550 |
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| Molecular Formula | C25H30FN7O3 |
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| Molecular Weight | 495.56 g/mol |
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| Exact Mass | 495.24 |
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| IUPAC Name | [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone |
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| SMILES | COC1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C4CCOCC4)n3)cn2)CC1 |
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| InChI | InChI=1S/C25H30FN7O3/c1-16-27-15-22(33(16)18-7-11-36-12-8-18)23-20(26)14-29-25(31-23)30-17-3-4-21(28-13-17)24(34)32-9-5-19(35-2)6-10-32/h3-4,13-15,18-19H,5-12H2,1-2H3,(H,29,30,31) |
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| InChIKey | AQBKDIKKXJXICU-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 107.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 495.56 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone (CID 23728550) is [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C4CCOCC4)n3)cn2)CC1.
What is the InChIKey of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is AQBKDIKKXJXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-16-27-15-22(33(16)18-7-11-36-12-8-18)23-20(26)14-29-25(31-23)30-17-3-4-21(28-13-17)24(34)32-9-5-19(35-2)6-10-32/h3-4,13-15,18-19H,5-12H2,1-2H3,(H,29,30,31).
What are the key properties of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone?
[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 495.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 23728550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).