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Pebezertinib (BLU 451) 5mg

CAT: 0628-A24028-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A24028-5Size:5 mg
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CAS Number
2769954-39-2

Chemical Information

Pebezertinib

Pebezertinib is a small molecule drug. The usage of the INN stem '-ertinib' in the name indicates that Pebezertinib is a epidermal growth factor receptor (EGFR) inhibitor. Pebezertinib is under investigation in clinical trial NCT05241873 ((Concerto) Study of BLU-451 in Advanced Cancers With EGFR Exon 20 Insertion Mutations). Pebezertinib has a monoisotopic molecular weight of 497.16 Da.

CAS Number2769954-39-2
PubChem CID163280903
IUPAC NameN-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC24H19F4N7O
Molecular Weight497.4
XLogP4.6
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity748
SMILES
CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3=C(C=CC(=C3)NC(=O)C=C)F)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H19F4N7O/c1-3-21(36)31-16-8-9-19(25)20(10-16)33-22-18(14-4-6-15(7-5-14)24(26,27)28)12-29-23(34-22)32-17-11-30-35(2)13-17/h3-13H,1H2,2H3,(H,31,36)(H2,29,32,33,34)
InChIKey
XIMJCWSFLXXQMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pebezertinib
CAS: 2769954-39-2
CID: 163280903
Formula: C24H19F4N7O
MW: 497.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.4
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass497.15872090
Monoisotopic Mass497.15872090
Topological Polar Surface Area96.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity748
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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