About N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357907) has the molecular formula C25H29FN8O2S
and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine |
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| PubChem CID | 121357907 |
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| Molecular Formula | C25H29FN8O2S |
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| Molecular Weight | 524.63 g/mol |
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| Exact Mass | 524.21 |
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| IUPAC Name | N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine |
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| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(F)CCN(S(C)(=O)=O)CC4)n3)c2)cn1 |
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| InChI | InChI=1S/C25H29FN8O2S/c1-32-15-20(12-29-32)18-5-4-6-19(11-18)23-27-14-22(21-13-30-33(2)16-21)24(31-23)28-17-25(26)7-9-34(10-8-25)37(3,35)36/h4-6,11-16H,7-10,17H2,1-3H3,(H,27,28,31) |
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| InChIKey | ZLXAHZNUDMVSQS-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 110.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 524.63 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357907) is N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(F)CCN(S(C)(=O)=O)CC4)n3)c2)cn1.
What is the InChIKey of N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is ZLXAHZNUDMVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-32-15-20(12-29-32)18-5-4-6-19(11-18)23-27-14-22(21-13-30-33(2)16-21)24(31-23)28-17-25(26)7-9-34(10-8-25)37(3,35)36/h4-6,11-16H,7-10,17H2,1-3H3,(H,27,28,31).
What are the key properties of N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 524.63 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).