4-((4-Methyl-1,4-dioxido-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide

HCID 71749457
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기본 정보

CAS
571186-93-1
표준 SMILES
Cc1ccc(NC(=O)c2ccc(C[N+]3([O-])CC[N+](C)([O-])CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey
MFKGVMIUOYNDCV-UHFFFAOYSA-N
분자식
C29H31N7O3
평균 분자량
525.6 g/mol
단동위원소 질량
525.24883785

이름 및 식별자

우선 이름
4-((4-Methyl-1,4-dioxido-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide
IUPAC
4-[(4-methyl-1,4-dioxidopiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
영어명
iMatinib related substance B
분자식
C29H31N7O3
분자량
525.6

이름 및 동의어

571186-93-14-[(4-Methyl-1,4-dioxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamideFYD49V99XD4-((4-Methyl-1,4-dioxido-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamideRefChem:1069657Imatinib (Piperidine)-N,N-dioxideImatinib Impurity 2MFCD237953504-[(4-methyl-1,4-dioxidopiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideImatinib N1,N4-Dioxide1-methyl-4-(4-((4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)carbamoyl)benzyl)piperazine 1,4-dioxide1-METHYL-4-({4-[(4-METHYL-3-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENYL)CARBAMOYL]PHENYL}METHYL)PIPERAZINE-1,4-DIIUM-1,4-BIS(OLATE)
이름 더 보기
Imatinib DImatinib Imp.BImatinib Impurity BImatinib Impurity V1,4-dioxide iMatinibImatinib N-Oxide ImpurityImatinib Mesylate ImpurityGiMatinib related substance BImatinib (Piperidine)-1,4-oxide
MFKGVMIUOYNDCV-UHFFFAOYSA-N1-Methyl-4-[4-[[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]benzyl]piperazine 1,4-Dioxide4-[(4-methyl-1,4-dioxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide; Imatinib (Piperidine)-N,N-dioxide; Imatinib N1,N4-Dioxide; Benzamide, 4-[(4-methyl-1,4-dioxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-orb3181484SCHEMBL3267642SCHEMBL30752397DTXSID20857871AKOS025243845

데이터베이스 식별자

CAS
571186-93-1
PubChem CID
71749457
DTXSID
DTXSID20857871
UNII
FYD49V99XD

물성

구조 계산 물성

XLogP
2.4
극성 표면적
116 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
7
회전 가능 결합 수
7
무거운 원자 수
39

물리화학적 성질

녹는점
209 · 209-211°C
저장 조건
-20 °C · Amber Vial, -20°C Freezer
용해도
아세트산에틸 (약간 용해됨), 메탄올 (약간 용해됨)
산도 계수 (pKa)
12.76 · 12.76±0.70(Predicted)
물리적 상태
고체
색상
황백색에서 연한 노란색

화학 및 산업

공급사56 곳

济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

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