About 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile
4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile (PubChem CID 158636114) has the molecular formula C36H38N8
and a molecular weight of 582.76 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile |
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| PubChem CID | 158636114 |
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| Molecular Formula | C36H38N8 |
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| Molecular Weight | 582.76 g/mol |
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| Exact Mass | 582.32 |
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| IUPAC Name | 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile |
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| SMILES | Cc1cc(Nc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Cc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C36H38N8/c1-24-20-28(12-11-25(24)21-33-39-17-13-31(41-33)26-8-7-16-38-23-26)40-35-30(22-37)34(29-9-5-6-10-32(29)42-35)44-18-14-27(15-19-44)43-36(2,3)4/h5-13,16-17,20,23,27,43H,14-15,18-19,21H2,1-4H3,(H,40,42) |
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| InChIKey | RONNYMSFXKYJIK-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 102.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.76 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile (CID 158636114) is 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile is Cc1cc(Nc2nc3ccccc3c(N3CCC(NC(C)(C)C)CC3)c2C#N)ccc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile?
The InChIKey is RONNYMSFXKYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8/c1-24-20-28(12-11-25(24)21-33-39-17-13-31(41-33)26-8-7-16-38-23-26)40-35-30(22-37)34(29-9-5-6-10-32(29)42-35)44-18-14-27(15-19-44)43-36(2,3)4/h5-13,16-17,20,23,27,43H,14-15,18-19,21H2,1-4H3,(H,40,42).
What are the key properties of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile?
4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile has a molecular weight of 582.76 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 158636114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).