About 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10274007) has the molecular formula C22H27N5O2S
and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
Molecular Properties
| Compound Name | 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| PubChem CID | 10274007 |
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| Molecular Formula | C22H27N5O2S |
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| Molecular Weight | 425.56 g/mol |
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| Exact Mass | 425.19 |
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| IUPAC Name | 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| SMILES | CCCCC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1 |
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| InChI | InChI=1S/C22H27N5O2S/c1-2-3-9-22(29)10-12-26(13-11-22)20(28)18(16-7-5-4-6-8-16)27-15-23-19-17(21(27)30)14-24-25-19/h4-8,14-15,18,29H,2-3,9-13H2,1H3,(H,24,25) |
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| InChIKey | TUXZWDXWQBRPHK-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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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 | 6 |
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| Heavy Atoms | 30 |
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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 | 425.56 |
| LogP ≤ 5 | 3.62 |
| 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-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10274007) is 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CCCCC1(O)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.
What is the InChIKey of 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is TUXZWDXWQBRPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-3-9-22(29)10-12-26(13-11-22)20(28)18(16-7-5-4-6-8-16)27-15-23-19-17(21(27)30)14-24-25-19/h4-8,14-15,18,29H,2-3,9-13H2,1H3,(H,24,25).
What are the key properties of 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 425.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-4-hydroxypiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10274007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).