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BLU-945

CAT: 0127-BUP07690-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07690-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2660250-10-0
Synonyms
BLU945, BLU 945
Purity
=98%
Smiles
CO[C@@H]1CCN(C[C@@H]1F)c1nccc(Nc2cc3c(ccc(N4C[C@H](CS(C)(=O)=O)[C@H]4C)c3cn2)C(C)C)n1

Chemical Information

Tigozertinib

Tigozertinib (BLU-945) is currently under investigation in clinical trial NCT04862780 (Phase 1/​2 Study Targeting EGFR Resistance Mechanisms in NSCLC) for the treatment of NSCLC.

CAS Number2660250-10-0
PubChem CID156538665
IUPAC NameN-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
Molecular FormulaC28H37FN6O3S
Molecular Weight556.7
XLogP4.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity921
SMILES
C[C@@H]1[C@H](CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CC[C@H]([C@H](C5)F)OC)CS(=O)(=O)C
InChI
InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1
InChIKey
LIMFPAAAIVQRRD-BCGVJQADSA-N
Chemical Structure
2D Structure
2D structure of Tigozertinib
CAS: 2660250-10-0
CID: 156538665
Formula: C28H37FN6O3S
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass556.26318840
Monoisotopic Mass556.26318840
Topological Polar Surface Area109 Ų
Heavy Atom Count39
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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