Product Ingredient Afatinib dimaleatefor DB08916 (Afatinib)

Name
Afatinib dimaleate
Drug
DB08916 (Afatinib)
Structure
Thumb
Synonyms
Not Available
UNII
V1T5K7RZ0B
CAS Number
850140-73-7
Weight
Average: 718.083
Monoisotopic: 717.184912835
Chemical Formula
C32H33ClFN5O11
InChI Key
USNRYVNRPYXCSP-JUGPPOIOSA-N
InChI
InChI=1S/C24H25ClFN5O3.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1
IUPAC Name
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enimidic acid; bis((2Z)-but-2-enedioic acid)
SMILES
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(CN(C)C)=C(\[H])C(O)=NC1=C(O[[email protected]@]2([H])CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
External Links
PubChem Compound
15606394
ChemSpider
13081856
ChEBI
76003
ChEMBL
CHEMBL2105712
Predicted Properties
PropertyValueSource
Water Solubility0.00764 mg/mLALOGPS
logP3.66ALOGPS
logP3.37ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-0.089ChemAxon
pKa (Strongest Basic)14.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.1 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity132.14 m3·mol-1ChemAxon
Polarizability50.54 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon