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

C22H18N4O — CID 45486730

IUPAC4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESC#Cc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C22H18N4O/c1-4-16-11-14(2)21(15(3)12-16)27-20-10-9-19(24)22(26-20)25-18-7-5-17(13-23)6-8-18/h1,5-12H,24H2,2-3H3,(H,25,26)
InChIKeyJEWGWVLWFRHFOC-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.67
Rot. Bonds4

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

4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 45486730) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID45486730
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESC#Cc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C22H18N4O/c1-4-16-11-14(2)21(15(3)12-16)27-20-10-9-19(24)22(26-20)25-18-7-5-17(13-23)6-8-18/h1,5-12H,24H2,2-3H3,(H,25,26)
InChIKeyJEWGWVLWFRHFOC-UHFFFAOYSA-N
XLogP4.67
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 45486730) is 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is C#Cc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is JEWGWVLWFRHFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-4-16-11-14(2)21(15(3)12-16)27-20-10-9-19(24)22(26-20)25-18-7-5-17(13-23)6-8-18/h1,5-12H,24H2,2-3H3,(H,25,26).
What are the key properties of 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(4-ethynyl-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).