About 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone
1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone (PubChem CID 159809490) has the molecular formula C22H22ClFN8O
and a molecular weight of 468.92 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone |
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| PubChem CID | 159809490 |
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| Molecular Formula | C22H22ClFN8O |
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| Molecular Weight | 468.92 g/mol |
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| Exact Mass | 468.16 |
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| IUPAC Name | 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone |
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| SMILES | Cc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)C[C@@H]1C |
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| InChI | InChI=1S/C22H22ClFN8O/c1-13-10-30(17-4-3-15(23)9-16(17)24)7-8-31(13)18(33)11-32-22-19(14(2)27-12-28-22)20(29-32)21-25-5-6-26-21/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,25,26)/t13-/m0/s1 |
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| InChIKey | FEMGKTPQDNQPEH-ZDUSSCGKSA-N |
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| XLogP | 3.05 |
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| TPSA | 95.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 468.92 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone (CID 159809490) is 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone is Cc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The InChIKey is FEMGKTPQDNQPEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c1-13-10-30(17-4-3-15(23)9-16(17)24)7-8-31(13)18(33)11-32-22-19(14(2)27-12-28-22)20(29-32)21-25-5-6-26-21/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone has a molecular weight of 468.92 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone is sourced from PubChem (CID 159809490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).