About 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine (PubChem CID 44609802) has the molecular formula C29H36F2N6O2
and a molecular weight of 538.64 g/mol. Its IUPAC name is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine |
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| PubChem CID | 44609802 |
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| Molecular Formula | C29H36F2N6O2 |
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| Molecular Weight | 538.64 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine |
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| SMILES | CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(NCCN5CCOCC5)nc4)cc3F)CC2)nc1 |
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| InChI | InChI=1S/C29H36F2N6O2/c1-2-21-17-34-29(35-18-21)37-8-5-22(6-9-37)20-39-28-25(30)15-24(16-26(28)31)23-3-4-27(33-19-23)32-7-10-36-11-13-38-14-12-36/h3-4,15-19,22H,2,5-14,20H2,1H3,(H,32,33) |
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| InChIKey | SVWMRILZOMOSSB-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 75.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.64 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine?
The IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine (CID 44609802) is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine?
The canonical SMILES for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(NCCN5CCOCC5)nc4)cc3F)CC2)nc1.
What is the InChIKey of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine?
The InChIKey is SVWMRILZOMOSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O2/c1-2-21-17-34-29(35-18-21)37-8-5-22(6-9-37)20-39-28-25(30)15-24(16-26(28)31)23-3-4-27(33-19-23)32-7-10-36-11-13-38-14-12-36/h3-4,15-19,22H,2,5-14,20H2,1H3,(H,32,33).
What are the key properties of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine?
5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine has a molecular weight of 538.64 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine is sourced from PubChem (CID 44609802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).