About [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (PubChem CID 25002020) has the molecular formula C26H30F3N5O3
and a molecular weight of 517.55 g/mol. Its IUPAC name is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol |
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| PubChem CID | 25002020 |
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| Molecular Formula | C26H30F3N5O3 |
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| Molecular Weight | 517.55 g/mol |
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| Exact Mass | 517.23 |
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| IUPAC Name | [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol |
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| SMILES | COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(C(F)(F)F)CC4)nc3n2)cc1CO |
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| InChI | InChI=1S/C26H30F3N5O3/c1-16-15-37-12-11-34(16)24-20-4-5-21(17-3-6-22(36-2)18(13-17)14-35)30-23(20)31-25(32-24)33-9-7-19(8-10-33)26(27,28)29/h3-6,13,16,19,35H,7-12,14-15H2,1-2H3/t16-/m0/s1 |
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| InChIKey | UWWFQQPVIZAUFH-INIZCTEOSA-N |
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| XLogP | 4.20 |
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| TPSA | 83.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 517.55 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (CID 25002020) is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(C(F)(F)F)CC4)nc3n2)cc1CO.
What is the InChIKey of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The InChIKey is UWWFQQPVIZAUFH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-16-15-37-12-11-34(16)24-20-4-5-21(17-3-6-22(36-2)18(13-17)14-35)30-23(20)31-25(32-24)33-9-7-19(8-10-33)26(27,28)29/h3-6,13,16,19,35H,7-12,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol has a molecular weight of 517.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is sourced from PubChem (CID 25002020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).