About (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 58017084) has the molecular formula C28H37N5O5S
and a molecular weight of 555.70 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
Molecular Properties
| Compound Name | (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| PubChem CID | 58017084 |
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| Molecular Formula | C28H37N5O5S |
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| Molecular Weight | 555.70 g/mol |
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| Exact Mass | 555.25 |
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| IUPAC Name | (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| SMILES | CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(O)CC3)CC2)n1 |
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| InChI | InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31) |
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| InChIKey | NXWXUDHOUKWAQU-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 126.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.70 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 58017084) is (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(O)CC3)CC2)n1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is NXWXUDHOUKWAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31).
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 555.70 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 58017084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).