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

C26H35ClN6O4 — CID 88920129

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
• PubChem CID: 88920129
• Molecular Formula: C26H35ClN6O4
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.24
• 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
• SMILES: COCC(C)[NH+]([O-])C1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• 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)
• InChIKey: KTKNYHUCZVWOKN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 129.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).