Tigozertinib
N-[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 Identity
Tigozertinib
N-[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
PubChem CID: 156538665
2D Structure
Properties
C28H37FN6O3S
Molecular Formula
556.70
Molecular Weight
g/mol
556.2632
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
109
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
10
H-Bond Acceptors
921
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CCC(C(C5)F)OC)CS(=O)(=O)CIsomeric SMILES
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)CSynonyms(20)
BLU-9452660250-10-0BLU945TigozertinibPA4PTH5HL9BLU 945Egfr mutant-selective inhibitor BLU-945N-[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-amineN-(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-amineRefChem:1100118EGFR Inhibitor BLU-945UNII-PA4PTH5HL9GTPL11948AKOS0407599653-Isoquinolinamine, N-(2-((3S,4R)-3-fluoro-4-methoxy-1-piperidinyl)-4-pyrimidinyl)-5-(1-methylethyl)-8-((2R,3S)-2-methyl-3-((methylsulfonyl)methyl)-1-azetidinyl)-
Data from PubChem (NCBI)
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