About 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439819) has the molecular formula C31H46N6O
and a molecular weight of 518.75 g/mol. Its IUPAC name is 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
Molecular Properties
| Compound Name | 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol |
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| PubChem CID | 118439819 |
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| Molecular Formula | C31H46N6O |
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| Molecular Weight | 518.75 g/mol |
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| Exact Mass | 518.37 |
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| IUPAC Name | 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol |
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| SMILES | CCCCNc1ncc(-c2ccc(CNCC34CC5CC(CC(C5)C3)C4)cn2)c(NC2CCC(O)CC2)n1 |
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| InChI | InChI=1S/C31H46N6O/c1-2-3-10-33-30-35-19-27(29(37-30)36-25-5-7-26(38)8-6-25)28-9-4-21(18-34-28)17-32-20-31-14-22-11-23(15-31)13-24(12-22)16-31/h4,9,18-19,22-26,32,38H,2-3,5-8,10-17,20H2,1H3,(H2,33,35,36,37) |
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| InChIKey | GMAFXYZWTSGYMU-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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| TPSA | 94.99 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.75 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439819) is 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CNCC34CC5CC(CC(C5)C3)C4)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is GMAFXYZWTSGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O/c1-2-3-10-33-30-35-19-27(29(37-30)36-25-5-7-26(38)8-6-25)28-9-4-21(18-34-28)17-32-20-31-14-22-11-23(15-31)13-24(12-22)16-31/h4,9,18-19,22-26,32,38H,2-3,5-8,10-17,20H2,1H3,(H2,33,35,36,37).
What are the key properties of 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 518.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(1-adamantylmethylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).