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Pyrotinib

CAT: 1410-M11130-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M11130-02Size:2 mg
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Description
Pyrotinib (SHR-1258) is a potent and selective EGFR/HER2 dual inhibitor with IC50 of 13/38 nM, respectively.
CAS Number
1269662-73-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
583.089
Molecular Formula
C32H31ClN6O3
Notes
Research use only, not for human use.
Receptor
EGFR

Chemical Information

Pyrotinib

Pyrotinib is under investigation in clinical trial NCT03756064 (Neoadjuvant Study of Pyrotinib in Patients With HER2 Positive Breast Cancer).

CAS Number1269662-73-8
PubChem CID51039030
IUPAC Name(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 FormulaC32H31ClN6O3
Molecular Weight583.1
XLogP5.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity960
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/[C@H]5CCCN5C
InChI
InChI=1S/C32H31ClN6O3/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/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1
InChIKey
SADXACCFNXBCFY-IYNHSRRRSA-N
Chemical Structure
2D Structure
2D structure of Pyrotinib
CAS: 1269662-73-8
CID: 51039030
Formula: C32H31ClN6O3
MW: 583.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.1
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass582.2146166
Monoisotopic Mass582.2146166
Topological Polar Surface Area112 Ų
Heavy Atom Count42
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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