U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H37FN6O3S
Molecular Weight 556.695
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Tigozertinib

SMILES

CO[C@@H]1CCN(C[C@@H]1F)C2=NC=CC(NC3=CC4=C(C=N3)C(=CC=C4C(C)C)N5C[C@H](CS(C)(=O)=O)[C@H]5C)=N2

InChI

InChIKey=LIMFPAAAIVQRRD-BCGVJQADSA-N
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

HIDE SMILES / InChI

Molecular Formula C28H37FN6O3S
Molecular Weight 556.695
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:58:53 GMT 2023
Edited
by admin
on Sat Dec 16 18:58:53 GMT 2023
Record UNII
PA4PTH5HL9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Tigozertinib
USAN   INN  
Official Name English
TIGOZERTINIB [USAN]
Common Name English
BLU-945
Code English
3-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)-
Systematic Name English
N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-5-(propan-2-yl)-8-[(2R,3S)-2-methyl-3-[(methanesulfonyl)methyl]azetidin-1-yl]isoquinolin-3-amine
Systematic Name English
EGFR MUTANT-SELECTIVE INHIBITOR BLU-945
Common Name English
BLU945
Code English
3-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]-
Systematic Name English
Code System Code Type Description
PUBCHEM
156538665
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
FDA UNII
PA4PTH5HL9
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
CAS
2660250-10-0
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
INN
12960
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
USAN
LM-60
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
NCI_THESAURUS
C180668
Created by admin on Sat Dec 16 18:58:54 GMT 2023 , Edited by admin on Sat Dec 16 18:58:54 GMT 2023
PRIMARY
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