N-DEMETHYL BRIGATINIB

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H37ClN7O2P
Molecular Weight	570.066
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=C(NC2=NC=C(Cl)C(NC3=C(C=CC=C3)P(C)(C)=O)=N2)C=CC(=C1)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	570.066
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 Dec 16 14:16:36 UTC 2023` Edited by `admin` on `Sat Dec 16 14:16:36 UTC 2023`
Record UNII	14XWX6OB77
Record Status	`Validated (UNII)`
Record Version

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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 Dec 16 14:16:36 UTC 2023 , Edited by admin on Sat Dec 16 14:16:36 UTC 2023

PRIMARY

EPA CompTox

DTXSID801027930

Created by admin on Sat Dec 16 14:16:36 UTC 2023 , Edited by admin on Sat Dec 16 14:16:36 UTC 2023

PRIMARY

FDA UNII

14XWX6OB77

Created by admin on Sat Dec 16 14:16:36 UTC 2023 , Edited by admin on Sat Dec 16 14:16:36 UTC 2023

PRIMARY

PUBCHEM

68165330

Created by admin on Sat Dec 16 14:16:36 UTC 2023 , Edited by admin on Sat Dec 16 14:16:36 UTC 2023

PRIMARY

Related Record Type Details


					HYW8DB273J

BRIGATINIB

PARENT -> METABOLITE