About 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620038) has the molecular formula C28H31F4N5O
and a molecular weight of 529.58 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| PubChem CID | 142620038 |
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| Molecular Formula | C28H31F4N5O |
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| Molecular Weight | 529.58 g/mol |
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| Exact Mass | 529.25 |
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| IUPAC Name | 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| SMILES | Cc1cccc(F)c1N1CCC(N2Cc3cn(C(C)C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1 |
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| InChI | InChI=1S/C28H31F4N5O/c1-18(2)37-17-21-16-35(22-11-13-34(14-12-22)25-19(3)7-6-10-24(25)29)27(38)36(26(21)33-37)15-20-8-4-5-9-23(20)28(30,31)32/h4-10,17-18,22H,11-16H2,1-3H3 |
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| InChIKey | JOPZLWAJEMOHHD-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 44.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.58 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620038) is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(C(C)C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is JOPZLWAJEMOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O/c1-18(2)37-17-21-16-35(22-11-13-34(14-12-22)25-19(3)7-6-10-24(25)29)27(38)36(26(21)33-37)15-20-8-4-5-9-23(20)28(30,31)32/h4-10,17-18,22H,11-16H2,1-3H3.
What are the key properties of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 529.58 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).