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Pirotinib

CAT: 0013-GTR19242148-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242148-01Size:50 mg
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Description
Pirotinib is an orally bioavailable small molecule inhibitor targeting the EGFR/ErbB family of receptor tyrosine kinases. It has demonstrated antineoplastic activity in research, showing efficacy in both in vitro cell proliferation assays and in vivo tumor xenograft models for cancers driven by these receptors.
CAS Number
1363358-86-4
Smiles
O=C (C=C) NC1=CC=2C (=NC=NC2NC3=CC=C (F) C (Cl) =C3) C=C1OCC4CC5 (CCN (C) CC5) C4
Molecular Formula
C27H29ClFN5O2
Molecular Weight
510
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Unii-M8R6eta52F

Pirotinib is an orally bioavailable inhibitor of the receptor tyrosine kinase (RTK) epidermal growth factor receptor (ErbB; EGFR) family, with potential antineoplastic activity. Upon administration, pirotinib selectively and irreversibly binds to and inhibits the epidermal growth factor receptors 1 (ErbB1; EGFR), 2 (ErbB2; HER2), and 4 (ErbB4; HER4). This may result in the inhibition of cell growth and angiogenesis in tumors overexpressing these RTKs. EGFRs play major roles in both tumor cell proliferation and tumor vascularization, and are overexpressed in many cancer cell types.

CAS Number1363358-86-4
PubChem CID56933206
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide
Molecular FormulaC27H29ClFN5O2
Molecular Weight510.0
XLogP5.3
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity773
SMILES
CN1CCC2(CC1)CC(C2)COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)F)Cl)NC(=O)C=C
InChI
InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
InChIKey
KJBZQIKLKWQVLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Unii-M8R6eta52F
CAS: 1363358-86-4
CID: 56933206
Formula: C27H29ClFN5O2
MW: 510.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.0
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass509.1993810
Monoisotopic Mass509.1993810
Topological Polar Surface Area79.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T202403-01Pirotinib

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