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Afatinib impurity 33

CAT: 0013-GTR19280776-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280776-02Size:50 mg
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Description
Afatinib impurity 33 is an impurity of Afatinib.
CAS Number
2475094-87-0
Smiles
N (C=1C2=C (C=C (O[C@H]3CCOC3) C (NC (/C=C/CN (C) C) =O) =C2) N=CN1) C4=CC (F) =C (Cl) C=C4
Molecular Formula
C24H25ClFN5O3
Molecular Weight
485.94
Notes
For research use only.

Chemical Information

(S,E)-N-(4-((4-Chloro-3-fluorophenyl)amino)-7-((tetrahydrofuran-3-YL)oxy)quinazolin-6-YL)-4-(dimethylamino)but-2-enamide
CAS Number2475094-87-0
PubChem CID154631180
IUPAC Name(E)-N-[4-(4-chloro-3-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.9
XLogP3.6
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity702
SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)F)O[C@H]4CCOC4
InChI
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-18(25)19(26)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
InChIKey
CIGJZGGVLAOLAG-CWDCEQMOSA-N
Chemical Structure
2D Structure
2D structure of (S,E)-N-(4-((4-Chloro-3-fluorophenyl)amino)-7-((tetrahydrofuran-3-YL)oxy)quinazolin-6-YL)-4-(dimethylamino)but-2-enamide
CAS: 2475094-87-0
CID: 154631180
Formula: C24H25ClFN5O3
MW: 485.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.9
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass485.1629955
Monoisotopic Mass485.1629955
Topological Polar Surface Area88.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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