4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile

C22H16BrN5O2 — CID 72950342

IUPAC4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(Br)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16BrN5O2/c1-29-19-12-15(3-2-10-24)11-17(23)21(19)30-20-9-8-18(26)22(28-20)27-16-6-4-14(13-25)5-7-16/h2-9,11-12H,26H2,1H3,(H,27,28)/b3-2+
InChIKeyGTPUSKJVMGDYFC-NSCUHMNNSA-N
MW462.31 g/mol
LogP5.38
Rot. Bonds6

About 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile

4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile (PubChem CID 72950342) has the molecular formula C22H16BrN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
PubChem CID72950342
Molecular FormulaC22H16BrN5O2
Molecular Weight462.31 g/mol
Exact Mass461.05
IUPAC Name4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(Br)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16BrN5O2/c1-29-19-12-15(3-2-10-24)11-17(23)21(19)30-20-9-8-18(26)22(28-20)27-16-6-4-14(13-25)5-7-16/h2-9,11-12H,26H2,1H3,(H,27,28)/b3-2+
InChIKeyGTPUSKJVMGDYFC-NSCUHMNNSA-N
XLogP5.38
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.31
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile (CID 72950342) is 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile is COc1cc(/C=C/C#N)cc(Br)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile?
The InChIKey is GTPUSKJVMGDYFC-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H16BrN5O2/c1-29-19-12-15(3-2-10-24)11-17(23)21(19)30-20-9-8-18(26)22(28-20)27-16-6-4-14(13-25)5-7-16/h2-9,11-12H,26H2,1H3,(H,27,28)/b3-2+.
What are the key properties of 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile has a molecular weight of 462.31 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 72950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).