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Osimertinib dimesylate

CAT: 0957-E4664-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E4664-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2070014-82-1
Synonyms
Mereletinib dimesylate, AZD-9291 dimesylate
Target
EGFR
Applications
Protein Tyrosine Kinase
Molecular Formula
C28H33N7O2.2CH4O3S
Additionnal Information
Osimertinib dimesylate (Mereletinib dimesylate, AZD-9291 dimesylate) is a potent, mutant-selective, irreversible inhibitor of EGFR kinase activity with an IC50s of 12 and 1 nM against EGFRL858R and EGFRL858R/T790M, respectively. It demonstrates anti-tumor activity in xenograft and transgenic T790M EGFR mutant models, supporting its use in non-small cell lung cancer (NSCLC) research.

Chemical Information

Osimertinib (dimesylate)
CAS Number2070014-82-1
PubChem CID92044416
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanesulfonic acid
Molecular FormulaC30H41N7O8S2
Molecular Weight691.8
Topological Polar Surface Area213
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity845
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C28H33N7O2.2CH4O3S/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;2*1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);2*1H3,(H,2,3,4)
InChIKey
RPUCCTLBBCSFEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Osimertinib (dimesylate)
CAS: 2070014-82-1
CID: 92044416
Formula: C30H41N7O8S2
MW: 691.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass691.24580364
Monoisotopic Mass691.24580364
Topological Polar Surface Area213 Ų
Heavy Atom Count47
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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