Afatinib

Catalog Number	ACM850140726
CAS	850140-72-6
Structure
IUPAC Name	(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Synonyms	BIBW 2992;2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-;(E)-Tovok,BIBW;Tovok
Molecular Weight	485.9g/mol
Molecular Formula	C24H25ClFN5O3
Canonical SMILES	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
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
InChI Key	ULXXDDBFHOBEHA-CWDCEQMOSA-N
Melting Point	100 – 102 °C
Appearance	Off-white solid
Complexity	702
Covalently-Bonded Unit Count	1
Exact Mass	485.1629955g/mol
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	8
Log P	4.53590
Monoisotopic Mass	485.1629955g/mol
NSC Number	750691
PSA	88.61
Rotatable Bond Count	8
Topological Polar Surface Area	88.6Å²
UNII	41UD74L59M
X Log P3	3.6

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