4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile

C23H19N5O — CID 46191050

IUPAC4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5O/c1-15-12-18(4-3-11-24)13-16(2)22(15)29-21-10-9-20(26)23(28-21)27-19-7-5-17(14-25)6-8-19/h3-10,12-13H,26H2,1-2H3,(H,27,28)/b4-3+
InChIKeyDVOKCMOHZMVKAD-ONEGZZNKSA-N
MW381.44 g/mol
LogP5.22
Rot. Bonds5

About 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile

4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile (PubChem CID 46191050) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
PubChem CID46191050
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5O/c1-15-12-18(4-3-11-24)13-16(2)22(15)29-21-10-9-20(26)23(28-21)27-19-7-5-17(14-25)6-8-19/h3-10,12-13H,26H2,1-2H3,(H,27,28)/b4-3+
InChIKeyDVOKCMOHZMVKAD-ONEGZZNKSA-N
XLogP5.22
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Etravirine
CID 193962
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
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
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
4-[[3-Nitro-6-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 45486674
4-[[3-Amino-6-[4-(hydroxymethyl)-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 45486689
4-[[3-Amino-6-(4-iodo-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486690
4-[[6-[4-(Hydroxymethyl)-2,6-dimethyl-phenoxy]-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486703
4-[[6-(4-Iodo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486728
4-[[6-(4-Cyanoanilino)-5-nitro-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 45486734

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile (CID 46191050) is 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The InChIKey is DVOKCMOHZMVKAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H19N5O/c1-15-12-18(4-3-11-24)13-16(2)22(15)29-21-10-9-20(26)23(28-21)27-19-7-5-17(14-25)6-8-19/h3-10,12-13H,26H2,1-2H3,(H,27,28)/b4-3+.
What are the key properties of 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).