4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C26H34ClFN6O2 — CID 66937159

About 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66937159) has the molecular formula C26H34ClFN6O2 and a molecular weight of 517.05 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 66937159
• Molecular Formula: C26H34ClFN6O2
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C26H34ClFN6O2/c1-35-13-10-30-18-2-4-19(5-3-18)33-24-14-20(21(27)15-31-24)23-7-6-22(28)25(34-23)32-17-26(16-29)8-11-36-12-9-26/h6-7,14-15,18-19,30H,2-5,8-13,17H2,1H3,(H,31,33)(H,32,34)
• InChIKey: IWJDOAOJIGWZIC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 104.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66937159) is 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is IWJDOAOJIGWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN6O2/c1-35-13-10-30-18-2-4-19(5-3-18)33-24-14-20(21(27)15-31-24)23-7-6-22(28)25(34-23)32-17-26(16-29)8-11-36-12-9-26/h6-7,14-15,18-19,30H,2-5,8-13,17H2,1H3,(H,31,33)(H,32,34).

What are the key properties of 4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 517.05 g/mol, XLogP of 4.63, 10 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-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66937159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).