About 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10271309) has the molecular formula C19H21N5O2S
and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
Molecular Properties
| Compound Name | 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| PubChem CID | 10271309 |
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| Molecular Formula | C19H21N5O2S |
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| Molecular Weight | 383.48 g/mol |
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| Exact Mass | 383.14 |
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| IUPAC Name | 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| SMILES | CC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1 |
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| InChI | InChI=1S/C19H21N5O2S/c1-19(26)7-9-23(10-8-19)17(25)15(13-5-3-2-4-6-13)24-12-20-16-14(18(24)27)11-21-22-16/h2-6,11-12,15,26H,7-10H2,1H3,(H,21,22) |
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| InChIKey | LFTKURLEOAEZTA-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 87.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 27 |
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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 | 383.48 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10271309) is 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is LFTKURLEOAEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-19(26)7-9-23(10-8-19)17(25)15(13-5-3-2-4-6-13)24-12-20-16-14(18(24)27)11-21-22-16/h2-6,11-12,15,26H,7-10H2,1H3,(H,21,22).
What are the key properties of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 383.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).