About (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
(4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59743505) has the molecular formula C29H39N5O5S
and a molecular weight of 569.73 g/mol. Its IUPAC name is (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
Molecular Properties
| Compound Name | (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| PubChem CID | 59743505 |
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| Molecular Formula | C29H39N5O5S |
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| Molecular Weight | 569.73 g/mol |
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| Exact Mass | 569.27 |
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| IUPAC Name | (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| SMILES | COC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1 |
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| InChI | InChI=1S/C29H39N5O5S/c1-38-23-12-16-33(17-13-23)28(35)21-7-9-22(10-8-21)31-29-30-15-11-27(32-29)34-18-14-24-25(34)5-3-6-26(24)39-19-4-20-40(2,36)37/h3,5-6,11,14-15,18,21-23H,4,7-10,12-13,16-17,19-20H2,1-2H3,(H,30,31,32) |
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| InChIKey | PNNXIBYYPQRHFG-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 115.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.73 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 1 |
| 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-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59743505) is (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is COC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.
What is the InChIKey of (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is PNNXIBYYPQRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-38-23-12-16-33(17-13-23)28(35)21-7-9-22(10-8-21)31-29-30-15-11-27(32-29)34-18-14-24-25(34)5-3-6-26(24)39-19-4-20-40(2,36)37/h3,5-6,11,14-15,18,21-23H,4,7-10,12-13,16-17,19-20H2,1-2H3,(H,30,31,32).
What are the key properties of (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
(4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 569.73 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59743505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).