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Pyrotinib dimaleate 25mg

CAT: 0628-A21756-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21756-25Size:25 mg
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CAS Number
1397922-61-0

Chemical Information

SHR-1258 dimaleate

Pyrotinib Dimaleate is the dimaleate ester of pyrotinib, an orally bioavailable, dual kinase inhibitor of the epidermal growth factor receptor (EGFR, ErbB1 or HER-1) and the human epidermal growth factor receptor 2 (ErbB2 or HER-2), with potential antineoplastic activity. Upon oral administration, pyrotinib binds to and inhibits both EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumor cells. EGFR and HER2 are receptor tyrosine kinases that are upregulated in various tumor cell types and play major roles in tumor cell proliferation and tumor vascularization.

CAS Number1397922-61-0
PubChem CID72710866
IUPAC Namebis((Z)-but-2-enedioic acid);(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
Molecular FormulaC40H39ClN6O11
Molecular Weight815.2
Topological Polar Surface Area262
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count58
Formal Charge0
Complexity1080
SMILES
CCOC1=C(C=C2C(=C(C=NC2=C1)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)NC(=O)/C=C/[C@@H]5N(CCC5)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1
InChIKey
KLHFGQSCVQPTIN-XUZAKNADSA-N
Chemical Structure
2D Structure
2D structure of SHR-1258 dimaleate
CAS: 1397922-61-0
CID: 72710866
Formula: C40H39ClN6O11
MW: 815.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight815.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass814.2365338
Monoisotopic Mass814.2365338
Topological Polar Surface Area262 Ų
Heavy Atom Count58
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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