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289499-45-2 | 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, hydrochloride (1:2)
CAS No: 289499-45-2 Catalog No: AG002X6C MDL No:MFCD09954112
Product Description
Catalog Number:
AG002X6C
Chemical Name:
2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, hydrochloride (1:2)
CAS Number:
289499-45-2
Molecular Formula:
C24H27Cl3FN5O3
Molecular Weight:
558.8603
MDL Number:
MFCD09954112
IUPAC Name:
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide;dihydrochloride
InChI:
InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
InChI Key:
JZZFDCXSFTVOJY-UHFFFAOYSA-N
SMILES:
C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F.Cl.Cl
UNII:
ICJ93X8X90
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
557.116g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
558.86g/mol
Monoisotopic Mass:
557.116g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Dual Role of Epidermal Growth Factor Receptor in Liver Injury and Regeneration after Acetaminophen Overdose in Mice. | Toxicological sciences : an official journal of the Society of Toxicology 20170201 |
| Tyrosine Kinase Inhibitors. 20. Optimization of Substituted Quinazoline and Pyrido[3,4-d]pyrimidine Derivatives as Orally Active, Irreversible Inhibitors of the Epidermal Growth Factor Receptor Family. | Journal of medicinal chemistry 20160908 |
| Discovery, synthesis, and investigation of the antitumor activity of novel piperazinylpyrimidine derivatives. | European journal of medicinal chemistry 20110601 |
| Cysteine mapping in conformationally distinct kinase nucleotide binding sites: application to the design of selective covalent inhibitors. | Journal of medicinal chemistry 20110310 |
| Suppression of proliferation of two independent NF1 malignant peripheral nerve sheath tumor cell lines by the pan-ErbB inhibitor CI-1033. | Cancer biology & therapy 20081201 |
| Tyrosine kinase inhibitors. 19. 6-Alkynamides of 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as irreversible inhibitors of the erbB family of tyrosine kinase receptors. | Journal of medicinal chemistry 20060223 |
| Plasma vascular endothelial growth factor and interleukin-8 as biomarkers of antitumor efficacy of a prototypical erbB family tyrosine kinase inhibitor. | Molecular cancer therapeutics 20050601 |
| A phase II study of CI-980 in previously untreated extensive small cell lung cancer: an Ohio State University phase II research consortium study. | Cancer investigation 20020101 |
| Tyrosine kinase inhibitors. 18. 6-Substituted 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as soluble, irreversible inhibitors of the epidermal growth factor receptor. | Journal of medicinal chemistry 20010201 |
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