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Canertinib Dihydrochloride

CAT: 0127-PC108379-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-PC108379-01Size:100 mg
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CAS Number
289499-45-2
Synonyms
N-[4- (3-chloro-4-fluoroanilino) -7- (3-morpholin-4-ylpropoxy) quinazolin-6-yl]prop-2-enamide; dihydrochloride
Purity
98%
Smiles
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl.Cl

Chemical Information

Canertinib Dihydrochloride

Canertinib Dihydrochloride is the hydrochloride salt of an orally bio-available quinazoline with potential antineoplastic and radiosensitizing activities. Canertinib binds to the intracellular domains of epidermal growth factor receptor tyrosine kinases (ErbB family), irreversibly inhibiting their signal transduction functions and resulting in tumor cell apoptosis and suppression of tumor cell proliferation. This agent also acts as a radiosensitizing agent and displays synergistic activity with other chemotherapeutic agents.

CAS Number289499-45-2
PubChem CID156413
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide;dihydrochloride
Molecular FormulaC24H27Cl3FN5O3
Molecular Weight558.9
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity671
SMILES
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl.Cl
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
InChIKey
JZZFDCXSFTVOJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Canertinib Dihydrochloride
CAS: 289499-45-2
CID: 156413
Formula: C24H27Cl3FN5O3
MW: 558.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass557.116351
Monoisotopic Mass557.116351
Topological Polar Surface Area88.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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