About 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide
4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide (PubChem CID 88920129) has the molecular formula C26H35ClN6O4
and a molecular weight of 531.06 g/mol. Its IUPAC name is 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide.
Molecular Properties
| Compound Name | 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide |
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| PubChem CID | 88920129 |
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| Molecular Formula | C26H35ClN6O4 |
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| Molecular Weight | 531.06 g/mol |
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| Exact Mass | 530.24 |
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| IUPAC Name | 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide |
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| SMILES | COCC(C)[NH+]([O-])C1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 |
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| InChI | InChI=1S/C26H35ClN6O4/c1-18(15-35-2)33(34)20-5-3-19(4-6-20)31-24-11-21(22(27)12-30-24)23-13-29-14-25(32-23)37-17-26(16-28)7-9-36-10-8-26/h11-14,18-20,33H,3-10,15,17H2,1-2H3,(H,30,31) |
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| InChIKey | KTKNYHUCZVWOKN-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 129.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.06 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide?
The IUPAC name of 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide (CID 88920129) is 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide.
What is the SMILES notation for 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide?
The canonical SMILES for 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide is COCC(C)[NH+]([O-])C1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide?
The InChIKey is KTKNYHUCZVWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O4/c1-18(15-35-2)33(34)20-5-3-19(4-6-20)31-24-11-21(22(27)12-30-24)23-13-29-14-25(32-23)37-17-26(16-28)7-9-36-10-8-26/h11-14,18-20,33H,3-10,15,17H2,1-2H3,(H,30,31).
What are the key properties of 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide?
4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide has a molecular weight of 531.06 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide is sourced from PubChem (CID 88920129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).