4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile

C27H19F2N5O2 — CID 155924477

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
SMILESCOc1cc2nc(Nc3ccc(C#N)cc3)cc(Nc3c(F)cc(/C=C/C#N)cc3F)c2cc1OC
InChIInChI=1S/C27H19F2N5O2/c1-35-24-12-19-22(13-25(24)36-2)33-26(32-18-7-5-16(15-31)6-8-18)14-23(19)34-27-20(28)10-17(4-3-9-30)11-21(27)29/h3-8,10-14H,1-2H3,(H2,32,33,34)/b4-3+
InChIKeyXDKKFLFCCXVUOO-ONEGZZNKSA-N
MW483.48 g/mol
LogP6.43
Rot. Bonds7

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile (PubChem CID 155924477) has the molecular formula C27H19F2N5O2 and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
PubChem CID155924477
Molecular FormulaC27H19F2N5O2
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
SMILESCOc1cc2nc(Nc3ccc(C#N)cc3)cc(Nc3c(F)cc(/C=C/C#N)cc3F)c2cc1OC
InChIInChI=1S/C27H19F2N5O2/c1-35-24-12-19-22(13-25(24)36-2)33-26(32-18-7-5-16(15-31)6-8-18)14-23(19)34-27-20(28)10-17(4-3-9-30)11-21(27)29/h3-8,10-14H,1-2H3,(H2,32,33,34)/b4-3+
InChIKeyXDKKFLFCCXVUOO-ONEGZZNKSA-N
XLogP6.43
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 85088554
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide
CID 155518771
4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
CID 72950342
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 11467085
2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 155546724
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile (CID 155924477) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile is COc1cc2nc(Nc3ccc(C#N)cc3)cc(Nc3c(F)cc(/C=C/C#N)cc3F)c2cc1OC.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile?
The InChIKey is XDKKFLFCCXVUOO-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H19F2N5O2/c1-35-24-12-19-22(13-25(24)36-2)33-26(32-18-7-5-16(15-31)6-8-18)14-23(19)34-27-20(28)10-17(4-3-9-30)11-21(27)29/h3-8,10-14H,1-2H3,(H2,32,33,34)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile has a molecular weight of 483.48 g/mol, XLogP of 6.43, 7 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-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155924477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).