About 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66936833) has the molecular formula C28H37ClN6O2
and a molecular weight of 525.10 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
Molecular Properties
| Compound Name | 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| PubChem CID | 66936833 |
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| Molecular Formula | C28H37ClN6O2 |
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| Molecular Weight | 525.10 g/mol |
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| Exact Mass | 524.27 |
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| IUPAC Name | 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| SMILES | N#CC1(CNc2cccc(-c3cc(NC4CCC(NC5CCOCC5)CC4)ncc3Cl)n2)CCOCC1 |
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| InChI | InChI=1S/C28H37ClN6O2/c29-24-17-31-27(34-21-6-4-20(5-7-21)33-22-8-12-36-13-9-22)16-23(24)25-2-1-3-26(35-25)32-19-28(18-30)10-14-37-15-11-28/h1-3,16-17,20-22,33H,4-15,19H2,(H,31,34)(H,32,35) |
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| InChIKey | MCYCQNJBYCTZFV-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 104.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.10 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66936833) is 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(NC4CCC(NC5CCOCC5)CC4)ncc3Cl)n2)CCOCC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is MCYCQNJBYCTZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O2/c29-24-17-31-27(34-21-6-4-20(5-7-21)33-22-8-12-36-13-9-22)16-23(24)25-2-1-3-26(35-25)32-19-28(18-30)10-14-37-15-11-28/h1-3,16-17,20-22,33H,4-15,19H2,(H,31,34)(H,32,35).
What are the key properties of 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 525.10 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[5-chloro-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66936833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).