FLUMBATINIB

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C29H29F3N8O
Molecular Weight	562.5888
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of FLUMBATINIB

Structure Search

SMILES

CN1CCN(CC2=CC=C(C=C2C(F)(F)F)C(=O)NC3=CC(NC4=NC=CC(=N4)C5=CC=CN=C5)=C(C)N=C3)CC1

InChI

InChIKey=BJCJYEYYYGBROF-UHFFFAOYSA-N

InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

HIDE SMILES / InChI

Molecular Formula	C29H29F3N8O
Molecular Weight	562.5888
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 04:59:40 UTC 2023` Edited by `admin` on `Sat Dec 16 04:59:40 UTC 2023`
Record UNII	R4009Y24AI
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

FLUMBATINIB

Official Name

English

HH-GV678

Code

English

flumbatinib [INN]

Common Name

English

Flumatinib [WHO-DD]

Common Name

English

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(6-METHYL-5-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PYRIDIN-3-YL)-3-TRIFLUOROMETHYL-BENZAMIDE

Systematic Name

English

FLUMATINIB

Common Name

English

BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C129825

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

NCI_THESAURUS

C1967

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

Code System Code Type Description

NCI_THESAURUS

C138991

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

PUBCHEM

46848036

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

INN

11831

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

FDA UNII

R4009Y24AI

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

CAS

895519-90-1

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

DRUG BANK

DB11904

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

EPA CompTox

DTXSID60237779

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

ChEMBL

CHEMBL3545413

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

SMS_ID

300000039112

Created by admin on Sat Dec 16 04:59:40 UTC 2023 , Edited by admin on Sat Dec 16 04:59:40 UTC 2023

PRIMARY

Related Record Type Details


					1Y8BY3M6Y9

TARGET -> INHIBITOR

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					8Z0HZM0V8C

4-((4-METHYL-1-PIPERAZINYL)METHYL)-3-(TRIFLUOROMETHYL)BENZOIC ACID

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:


					J9POV5ZYZ1

(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)BENZOYL)OXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

METABOLITE -> PARENT

Qualification:

URINE

Amount:


					YJ99E0YT04

N-(6-METHYL-5-((4-(3-PYRIDYL)PYRIMIDIN-2-YL)AMINO)-3-PYRIDYL)ACETAMIDE

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:


					Z936190TVF

4-(1-PIPERAZINYLMETHYL)-3-(TRIFLUOROMETHYL)BENZOIC ACID

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:


					UU3MFQ03H2

N-OXIDE FLUMATINIB

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE

Amount:


					6T0NJN1VL9

4-((4-ACETYLPIPERAZIN-1-YL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDYL)PYRIMIDIN-2-YL)AMINO)-3-PYRIDYL)-3-(TRIFLUOROMETHYL)BENZAMIDE

METABOLITE -> PARENT

Qualification:

FECAL

Amount:


					SNM6C52PN2

N-(6-METHYL-5-((4-(3-PYRIDYL)PYRIMIDIN-2-YL)AMINO)-3-PYRIDYL)HYDROXYLAMINE

METABOLITE -> PARENT

Qualification:

URINE

Amount:


					8N9JY3GCL1

2-METHYL-N3-(4-(3-PYRIDINYL)-2-PYRIMIDINYL)-3,5-PYRIDINEDIAMINE

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:


					D0H181D6ZM

4-((4-METHYL-4-OXIDO-PIPERAZIN-4-IUM-1-YL)METHYL)-3-(TRIFLUOROMETHYL)BENZOIC ACID

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:


					U342756MZ6

N-DESMETHYL FLUMATINIB

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE

Amount:


					LCZ5E5LII5

3-AMINO-6-METHYL-5-((4-(3-PYRIDYL)PYRIMIDIN-2-YL)AMINO)PYRIDIN-2-OL

METABOLITE -> PARENT

Qualification:

PLASMA; URINE

Amount:

Related Record Type Details


					R4009Y24AI

ACTIVE MOIETY

Amount: