About 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66937125) has the molecular formula C27H37ClN6O
and a molecular weight of 497.09 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
Molecular Properties
| Compound Name | 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| PubChem CID | 66937125 |
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| Molecular Formula | C27H37ClN6O |
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| Molecular Weight | 497.09 g/mol |
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| Exact Mass | 496.27 |
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| IUPAC Name | 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| SMILES | CCN(CC)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 |
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| InChI | InChI=1S/C27H37ClN6O/c1-3-34(4-2)21-10-8-20(9-11-21)32-26-16-22(23(28)17-30-26)24-6-5-7-25(33-24)31-19-27(18-29)12-14-35-15-13-27/h5-7,16-17,20-21H,3-4,8-15,19H2,1-2H3,(H,30,32)(H,31,33) |
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| InChIKey | MLKMJMPHKRKDEA-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 86.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.09 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66937125) is 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CCN(CC)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is MLKMJMPHKRKDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O/c1-3-34(4-2)21-10-8-20(9-11-21)32-26-16-22(23(28)17-30-26)24-6-5-7-25(33-24)31-19-27(18-29)12-14-35-15-13-27/h5-7,16-17,20-21H,3-4,8-15,19H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 497.09 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[5-chloro-2-[[4-(diethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66937125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).