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Afatinib

CAT: 0127-BUP15589-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15589-03Size:25 mg
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CAS Number
850140-72-6
Synonyms
Afatinib free base, BIBW 2992
Purity
=95%
Smiles
N(C=1C2=C(C=C(O[C@H]3CCOC3)C(NC(/C=C/CN(C)C)=O)=C2)N=CN1)C4=CC(Cl)=C(F)C=C4

Chemical Information

Afatinib

Afatinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a secondary carboxamide, a member of furans, an aromatic ether, an organofluorine compound, a member of quinazolines, a tertiary amino compound, an enamide and a member of monochlorobenzenes.

CAS Number850140-72-6
PubChem CID10184653
IUPAC Name(E)-N-[4-(3-chloro-4-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)F)Cl)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)29-15-5-6-19(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
InChIKey
ULXXDDBFHOBEHA-CWDCEQMOSA-N
Chemical Structure
2D Structure
2D structure of Afatinib
CAS: 850140-72-6
CID: 10184653
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

Alternative Products

CatalogName
A4746-25Afatinib

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