About 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10160790) has the molecular formula C24H23N5O2S
and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
Molecular Properties
| Compound Name | 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| PubChem CID | 10160790 |
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| Molecular Formula | C24H23N5O2S |
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| Molecular Weight | 445.55 g/mol |
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| Exact Mass | 445.16 |
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| IUPAC Name | 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| SMILES | O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1 |
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| InChI | InChI=1S/C24H23N5O2S/c30-22(28-13-11-24(31,12-14-28)18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)29-16-25-21-19(23(29)32)15-26-27-21/h1-10,15-16,20,31H,11-14H2,(H,26,27) |
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| InChIKey | JPKWKUYBWYEOPD-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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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 | 4 |
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| Heavy Atoms | 32 |
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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 | 445.55 |
| LogP ≤ 5 | 3.59 |
| 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-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10160790) is 1-(4-hydroxy-4-phenylpiperidin-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-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is JPKWKUYBWYEOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-22(28-13-11-24(31,12-14-28)18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)29-16-25-21-19(23(29)32)15-26-27-21/h1-10,15-16,20,31H,11-14H2,(H,26,27).
What are the key properties of 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 445.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10160790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).