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AZD 9291 mesylate

CAT: 0926-FD146297-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FD146297-01Size:0.1 g
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CAS Number
1421373-66-1
Synonyms
N-· (2-· ((2-· (Dimethylamino) ethyl) (methyl) amino) - 4- methoxy- 5- ((4- (1- methyl- 1H- indol- 3- yl) pyrimidin- 2- yl) amino) phen yl) acrylamide methanesulfonate; Osimertinib mesylate; Mereletinib mesylate
MDL Number
MFCD28137994
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
Molecular Formula
C28H33N7O2·CH4O3S
Controlled
No

Chemical Information

Osimertinib Mesylate

Osimertinib mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. It is used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+).

CAS Number1421373-66-1
PubChem CID78357807
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 FormulaC29H37N7O5S
Molecular Weight595.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count42
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
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)
InChIKey
FUKSNUHSJBTCFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Osimertinib Mesylate
CAS: 1421373-66-1
CID: 78357807
Formula: C29H37N7O5S
MW: 595.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight595.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass595.25768848
Monoisotopic Mass595.25768848
Topological Polar Surface Area150 Ų
Heavy Atom Count42
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 Count2
Compound Is CanonicalizedYes