About [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
[(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 135262673) has the molecular formula C27H35FN6O3
and a molecular weight of 510.61 g/mol. Its IUPAC name is [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol.
Molecular Properties
| Compound Name | [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol |
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| PubChem CID | 135262673 |
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| Molecular Formula | C27H35FN6O3 |
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| Molecular Weight | 510.61 g/mol |
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| Exact Mass | 510.28 |
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| IUPAC Name | [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol |
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| SMILES | Cc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5COCC5F)CC4)cc32)n1 |
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| InChI | InChI=1S/C27H35FN6O3/c1-17-9-20-12-29-34(27-11-26(30-18(2)31-27)33-7-8-37-21(13-33)14-35)24(20)10-22(17)19-3-5-32(6-4-19)25-16-36-15-23(25)28/h9-12,19,21,23,25,35H,3-8,13-16H2,1-2H3/t21-,23?,25?/m0/s1 |
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| InChIKey | LRUWCTABFVNORS-QDBMRNDTSA-N |
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| XLogP | 2.55 |
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| TPSA | 88.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.61 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol (CID 135262673) is [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol is Cc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5COCC5F)CC4)cc32)n1.
What is the InChIKey of [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is LRUWCTABFVNORS-QDBMRNDTSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-17-9-20-12-29-34(27-11-26(30-18(2)31-27)33-7-8-37-21(13-33)14-35)24(20)10-22(17)19-3-5-32(6-4-19)25-16-36-15-23(25)28/h9-12,19,21,23,25,35H,3-8,13-16H2,1-2H3/t21-,23?,25?/m0/s1.
What are the key properties of [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
[(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 510.61 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-[6-[1-(4-fluorooxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 135262673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).