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Dacomitinib

CAT: 1299-RM-D012200-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D012200-04Size:100 mg
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CAS Number
1110813-31-4
Synonyms
(E) -N- (4- ((3-chloro-4-fluorophenyl) amino) -7-methoxyquinazolin-6-yl) -4- (piperidin-1-yl) but-2-enamide
Molecular Formula
C24H25ClFN5O2
Molecular Weight
469.94
Target Alternative Name
Dacomitinib
Product Name Synonym
(E) -N- (4- ((3-chloro-4-fluorophenyl) amino) -7-methoxyquinazolin-6-yl) -4- (piperidin-1-yl) but-2-enamide

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
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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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