Dacomitinib

CAT: 0127-PC109044-02Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC109044-02Size:250 mg

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CAS Number

1110813-31-4

Synonyms

(E) -N-[4- (3-chloro-4-fluoroanilino) -7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

Purity

99%

Smiles

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4

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 Number	1110813-31-4
PubChem CID	11511120
IUPAC Name	(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
Molecular Formula	C24H25ClFN5O2
Molecular Weight	469.9
XLogP	4.4
Topological Polar Surface Area	79.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	33
Formal Charge	0
Complexity	665

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

CAS: 1110813-31-4

CID: 11511120

Formula: C24H25ClFN5O2

MW: 469.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	469.9
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	469.1680809
Monoisotopic Mass	469.1680809
Topological Polar Surface Area	79.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T2483-01	Dacomitinib
HY-13272R-01	Dacomitinib (Standard)
HY-13272S3-01	Dacomitinib-d10
MBS3612936-01	Dacomitinib hydrate

Dacomitinib

Chemical Information

Alternative Products

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