About N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58603378) has the molecular formula C25H30FN5O3S
and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| PubChem CID | 58603378 |
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| Molecular Formula | C25H30FN5O3S |
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| Molecular Weight | 499.61 g/mol |
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| Exact Mass | 499.21 |
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| IUPAC Name | N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| SMILES | CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1 |
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| InChI | InChI=1S/C25H30FN5O3S/c1-35(33,34)31(21-8-11-27-12-9-21)17-19-3-2-4-20(15-19)23-10-14-29-25(30-23)28-13-7-18-5-6-24(32)22(26)16-18/h2-6,10,14-16,21,27,32H,7-9,11-13,17H2,1H3,(H,28,29,30) |
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| InChIKey | HRSCNJFFHKKGBE-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 107.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 499.61 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58603378) is N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is HRSCNJFFHKKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-35(33,34)31(21-8-11-27-12-9-21)17-19-3-2-4-20(15-19)23-10-14-29-25(30-23)28-13-7-18-5-6-24(32)22(26)16-18/h2-6,10,14-16,21,27,32H,7-9,11-13,17H2,1H3,(H,28,29,30).
What are the key properties of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58603378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).