About 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 67636330) has the molecular formula C26H35FN6O2
and a molecular weight of 482.60 g/mol. Its IUPAC name is 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.
Molecular Properties
| Compound Name | 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| PubChem CID | 67636330 |
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| Molecular Formula | C26H35FN6O2 |
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| Molecular Weight | 482.60 g/mol |
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| Exact Mass | 482.28 |
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| IUPAC Name | 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile |
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| SMILES | COCCNC1CCC(Nc2cc(-c3cncc(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1 |
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| InChI | InChI=1S/C26H35FN6O2/c1-34-11-8-30-20-2-4-21(5-3-20)33-25-13-23(24(27)16-31-25)19-12-22(15-29-14-19)32-18-26(17-28)6-9-35-10-7-26/h12-16,20-21,30,32H,2-11,18H2,1H3,(H,31,33) |
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| InChIKey | NOWWECBJYBENHK-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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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 | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 482.60 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 67636330) is 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is COCCNC1CCC(Nc2cc(-c3cncc(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1.
What is the InChIKey of 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is NOWWECBJYBENHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O2/c1-34-11-8-30-20-2-4-21(5-3-20)33-25-13-23(24(27)16-31-25)19-12-22(15-29-14-19)32-18-26(17-28)6-9-35-10-7-26/h12-16,20-21,30,32H,2-11,18H2,1H3,(H,31,33).
What are the key properties of 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 482.60 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 67636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).