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Dacomitinib

CAT: 1410-M10413-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M10413-06Size:50 mg
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Description
Dacomitinib (PF-00299804, PF-299804) is a potent, irreversible, orally active pan-ErbB receptor tyrosine kinase inhibitor with IC50 of 6, 45.7 and 73.7 for EGFR, ERBB2 and ERBB4, respectively.
CAS Number
1110813-31-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
469.9
Molecular Formula
C24H25ClFN5O2
Notes
Research use only, not for human use.
Receptor
EGFR|HER2/ErbB2

Chemical Information

Dacomitinib

Dacomitinib is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of piperidines, a member of quinazolines, a secondary amino compound, a tertiary amino compound, an enamide, a member of monochlorobenzenes and a member of monofluorobenzenes.

CAS Number1110813-31-4
PubChem CID11511120
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.9
XLogP4.4
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity665
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4
InChI
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKey
LVXJQMNHJWSHET-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of Dacomitinib
CAS: 1110813-31-4
CID: 11511120
Formula: C24H25ClFN5O2
MW: 469.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.9
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass469.1680809
Monoisotopic Mass469.1680809
Topological Polar Surface Area79.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2483-01Dacomitinib
HY-13272R-01Dacomitinib (Standard)
HY-13272S3-01Dacomitinib-d10

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