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Afatinib-d6

CAT: 1596-AR-A01481-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01481-01Size:10 Units
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CAS Number
1313874-96-2
Synonyms
(E) -4-[bis (trideuteriomethyl) amino]-N-[4- (3-chloro-4-fluoroanilino) -7-[ (3S) -oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide; (S, E) -N- (4- ((3-chloro-4-fluorophenyl) amino) -7- ((tetrahydrofuran-3-yl) oxy) quinazolin-6-yl) -4- (dimethylamino) but-2-enamide-D6; (2E) -N-[4-[ (3-Chloro-4-fluorophenyl) amino]-7-[[ (3S) -tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4- (dimethylamino) -2-butenamide-D6; BIBW 2992-D6
Molecular Formula
C24H19ClFN5O3D6
Molecular Weight
491.99
API Name
Afatinib

Chemical Information

Afatinib-d6
CAS Number1313874-96-2
PubChem CID53254174
IUPAC Name(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
Molecular FormulaC24H25ClFN5O3
Molecular Weight492.0
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
[2H]C([2H])([2H])N(C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4)C([2H])([2H])[2H]
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)29-15-5-6-19(26)18(25)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/i1D3,2D3
InChIKey
ULXXDDBFHOBEHA-VCXSEIMGSA-N
Chemical Structure
2D Structure
2D structure of Afatinib-d6
CAS: 1313874-96-2
CID: 53254174
Formula: C24H25ClFN5O3
MW: 492.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.0
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass491.2006560
Monoisotopic Mass491.2006560
Topological Polar Surface Area88.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity702
Isotope Atom Count6
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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