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4-Hydroxy 4-Dedimethylamino Afatinib

CAT: 1596-AR-A01502-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01502-01Size:10 Units
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CAS Number
2121530-37-6
Synonyms
(S, E) -N- (4- ((3-chloro-4-fluorophenyl) amino) -7- ((tetrahydrofuran-3-yl) oxy) quinazolin-6-yl) -4-hydroxybut-2-enamide; Afatinib 4-Hydroxy-2-butenoic Acid Anlog
Molecular Formula
C22H20ClFN4O4
Molecular Weight
458.87
API Name
Afatinib

Chemical Information

Afatinib Impurity 14
CAS Number2121530-37-6
PubChem CID154631208
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-hydroxybut-2-enamide
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.9
XLogP2.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity659
SMILES
C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)NC(=O)/C=C/CO
InChI
InChI=1S/C22H20ClFN4O4/c23-16-8-13(3-4-17(16)24)27-22-15-9-19(28-21(30)2-1-6-29)20(10-18(15)25-12-26-22)32-14-5-7-31-11-14/h1-4,8-10,12,14,29H,5-7,11H2,(H,28,30)(H,25,26,27)/b2-1+/t14-/m0/s1
InChIKey
XZMUSENASPIMAT-YUKKFKLSSA-N
Chemical Structure
2D Structure
2D structure of Afatinib Impurity 14
CAS: 2121530-37-6
CID: 154631208
Formula: C22H20ClFN4O4
MW: 458.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.9
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass458.1157110
Monoisotopic Mass458.1157110
Topological Polar Surface Area106 Ų
Heavy Atom Count32
Formal Charge0
Complexity659
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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