About [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 135262610) has the molecular formula C27H35FN6O4
and a molecular weight of 526.61 g/mol. Its IUPAC name is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol.
Molecular Properties
| Compound Name | [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol |
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| PubChem CID | 135262610 |
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| Molecular Formula | C27H35FN6O4 |
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| Molecular Weight | 526.61 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol |
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| SMILES | COc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1 |
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| InChI | InChI=1S/C27H35FN6O4/c1-17-9-18-12-29-34(26-11-25(30-27(31-26)36-2)33-6-8-38-20(13-33)15-35)24(18)10-22(17)21-3-5-32(14-23(21)28)19-4-7-37-16-19/h9-12,19-21,23,35H,3-8,13-16H2,1-2H3/t19?,20-,21?,23?/m0/s1 |
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| InChIKey | NZINOMHLZKZUBA-PCTQUHOJSA-N |
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| XLogP | 2.25 |
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| TPSA | 98.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.61 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol (CID 135262610) is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol is COc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.
What is the InChIKey of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is NZINOMHLZKZUBA-PCTQUHOJSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-17-9-18-12-29-34(26-11-25(30-27(31-26)36-2)33-6-8-38-20(13-33)15-35)24(18)10-22(17)21-3-5-32(14-23(21)28)19-4-7-37-16-19/h9-12,19-21,23,35H,3-8,13-16H2,1-2H3/t19?,20-,21?,23?/m0/s1.
What are the key properties of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 526.61 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 135262610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).