About 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 118139347) has the molecular formula C25H30F3N7O2
and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.
Molecular Properties
| Compound Name | 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one |
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| PubChem CID | 118139347 |
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| Molecular Formula | C25H30F3N7O2 |
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| Molecular Weight | 517.56 g/mol |
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| Exact Mass | 517.24 |
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| IUPAC Name | 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one |
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| SMILES | CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1 |
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| InChI | InChI=1S/C25H30F3N7O2/c1-17(2)13-33-7-8-34(23(37)16-33)14-19-4-3-18(11-21(19)25(26,27)28)22-5-6-29-24(32-22)31-20-12-30-35(15-20)9-10-36/h3-6,11-12,15,17,36H,7-10,13-14,16H2,1-2H3,(H,29,31,32) |
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| InChIKey | JQKSZVSTSRQELU-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 99.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 517.56 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 118139347) is 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1.
What is the InChIKey of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The InChIKey is JQKSZVSTSRQELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-17(2)13-33-7-8-34(23(37)16-33)14-19-4-3-18(11-21(19)25(26,27)28)22-5-6-29-24(32-22)31-20-12-30-35(15-20)9-10-36/h3-6,11-12,15,17,36H,7-10,13-14,16H2,1-2H3,(H,29,31,32).
What are the key properties of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 517.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 118139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).