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Details

Stereochemistry ACHIRAL
Molecular Formula C28H37ClN7O2P
Molecular Weight 570.0668
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DEMETHYL BRIGATINIB

SMILES

COc1cc(ccc1Nc2ncc(c(=Nc3ccccc3P(=O)(C)C)[nH]2)Cl)N4CCC(CC4)N5CCNCC5

InChI

InChIKey=RWZBHSUFXJNDSS-UHFFFAOYSA-N
InChI=1S/C28H37ClN7O2P/c1-38-25-18-21(35-14-10-20(11-15-35)36-16-12-30-13-17-36)8-9-23(25)33-28-31-19-22(29)27(34-28)32-24-6-4-5-7-26(24)39(2,3)37/h4-9,18-20,30H,10-17H2,1-3H3,(H2,31,32,33,34)

HIDE SMILES / InChI

Molecular Formula C28H37ClN7O2P
Molecular Weight 570.0668
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 03:45:01 UTC 2021
Edited
by admin
on Sat Jun 26 03:45:01 UTC 2021
Record UNII
14XWX6OB77
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DEMETHYL BRIGATINIB
Common Name English
BRIGATINIB N-DEMETHYL METABOLITE
Common Name English
2,4-PYRIMIDINEDIAMINE, 5-CHLORO-N4-(2-(DIMETHYLPHOSPHINYL)PHENYL)-N2-(2-METHOXY-4-(4-(1-PIPERAZINYL)-1-PIPERIDINYL)PHENYL)-
Systematic Name English
Code System Code Type Description
CAS
1197958-75-0
Created by admin on Sat Jun 26 03:45:01 UTC 2021 , Edited by admin on Sat Jun 26 03:45:01 UTC 2021
PRIMARY
FDA UNII
14XWX6OB77
Created by admin on Sat Jun 26 03:45:01 UTC 2021 , Edited by admin on Sat Jun 26 03:45:01 UTC 2021
PRIMARY
PUBCHEM
68165330
Created by admin on Sat Jun 26 03:45:01 UTC 2021 , Edited by admin on Sat Jun 26 03:45:01 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE