Product Ingredient osimertinib mesylatefor DB09330 (Osimertinib)

Name
osimertinib mesylate
Drug
DB09330 (Osimertinib)
Structure
Thumb
Synonyms
Not Available
UNII
RDL94R2A16
CAS Number
1421373-66-1
Weight
Average: 595.72
Monoisotopic: 595.257688493
Chemical Formula
C29H37N7O5S
InChI Key
FUKSNUHSJBTCFJ-UHFFFAOYSA-N
InChI
InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)
IUPAC Name
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide; methanesulfonic acid
SMILES
CS(O)(=O)=O.COC1=CC(N(C)CCN(C)C)=C(NC(=O)C=C)C=C1NC1=NC(=CC=N1)C1=CN(C)C2=CC=CC=C12
External Links
ChemSpider
32743638
ChEBI
90948
ChEMBL
CHEMBL3545063
Predicted Properties
PropertyValueSource
Water Solubility0.0224 mg/mLALOGPS
logP4.47ALOGPS
logP4.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.55 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity150.32 m3·mol-1ChemAxon
Polarizability54.58 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon