About 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155765335) has the molecular formula C22H25ClF3N7O2S
and a molecular weight of 544.00 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
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| PubChem CID | 155765335 |
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| Molecular Formula | C22H25ClF3N7O2S |
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| Molecular Weight | 544.00 g/mol |
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| Exact Mass | 543.14 |
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| IUPAC Name | 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
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| SMILES | CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1 |
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| InChI | InChI=1S/C22H25ClF3N7O2S/c1-27-10-14-3-4-19(18(23)9-14)33-13-15(11-29-33)20-17(22(24,25)26)12-28-21(31-20)30-16-5-7-32(8-6-16)36(2,34)35/h3-4,9,11-13,16,27H,5-8,10H2,1-2H3,(H,28,30,31) |
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| InChIKey | KMVBIPSQSSTTCJ-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 105.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.00 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 155765335) is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KMVBIPSQSSTTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N7O2S/c1-27-10-14-3-4-19(18(23)9-14)33-13-15(11-29-33)20-17(22(24,25)26)12-28-21(31-20)30-16-5-7-32(8-6-16)36(2,34)35/h3-4,9,11-13,16,27H,5-8,10H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 544.00 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155765335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).