4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile

C26H25N5O2 — CID 134816960

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile
SMILESCOCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H25N5O2/c1-18-13-21(5-4-10-27)14-19(2)26(18)33-23-15-24(29-11-12-32-3)31-25(16-23)30-22-8-6-20(17-28)7-9-22/h4-9,13-16H,11-12H2,1-3H3,(H2,29,30,31)/b5-4+
InChIKeyMODJHMRBWBXABJ-SNAWJCMRSA-N
MW439.52 g/mol
LogP5.70
Rot. Bonds9

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile (PubChem CID 134816960) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile
PubChem CID134816960
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile
SMILESCOCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H25N5O2/c1-18-13-21(5-4-10-27)14-19(2)26(18)33-23-15-24(29-11-12-32-3)31-25(16-23)30-22-8-6-20(17-28)7-9-22/h4-9,13-16H,11-12H2,1-3H3,(H2,29,30,31)/b5-4+
InChIKeyMODJHMRBWBXABJ-SNAWJCMRSA-N
XLogP5.70
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile with MolForge

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Related Compounds

Etravirine
CID 193962
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
4-[[5-Amino-6-(4-cyanoanilino)-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 44555381
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
US10155760, Example 3
CID 118419786
US10155760, Example 21
CID 118420000
4-Methoxy-3-[2-[(3-Methoxy-4-Morpholin-4-Yl-Phenyl)amino]pyridin-4-Yl]benzenecarbonitrile
CID 71540729
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile (CID 134816960) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile is COCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile?
The InChIKey is MODJHMRBWBXABJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-13-21(5-4-10-27)14-19(2)26(18)33-23-15-24(29-11-12-32-3)31-25(16-23)30-22-8-6-20(17-28)7-9-22/h4-9,13-16H,11-12H2,1-3H3,(H2,29,30,31)/b5-4+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile has a molecular weight of 439.52 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-(2-methoxyethylamino)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 134816960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).