N1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)-2-nitro-1,4-benzenediamine

HCID 71239349

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1421372-67-9
표준 SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: PKEPAQKEINNCAB-UHFFFAOYSA-N
분자식: C25H29N7O3
평균 분자량: 475.5 g/mol
단동위원소 질량: 475.23318779

이름 및 식별자

우선 이름: N1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)-2-nitro-1,4-benzenediamine
IUPAC: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
영어명: 1,4-BenzenediaMine, N1-[2-(diMethylaMino)ethyl]-5-Methoxy-N1-Methyl-N4-[4-(1-Methyl-1H-indol-3-yl)-2-pyriMidinyl]-2-nitro-
분자식: C25H29N7O3
분자량: 475.54

이름 및 동의어

1421372-67-9N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamineN1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)-2-nitro-1,4-benzenediamineRefChem:365075N1-(2-(dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)-2-nitrobenzene-1,4-diamine1,4-Benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro-MFCD281679474-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamineOsimertinib Impurity 12DTXSID401104998N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-3-indolyl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamineAMY5294

이름 더 보기

OMT-2AZD9291 2EOS-61219Mutated EGFR-IN-3AZD9291 intermediate 3Osimertinib Impurity 34Osimertinib Intermediate 2Desacrylamide-Nitro-OsimertinibN1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-met...

N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]-2-nitrobenzene-1,4-diamineA885231AZD 9291 Intermediate 3CHEMBL4856996SCHEMBL14661172SCHEMBL29524425SCHEMBL29974303CS-M2845

데이터베이스 식별자

CAS: 1421372-67-9
PubChem CID: 71239349
DTXSID: DTXSID401104998
ChEMBL: CHEMBL4856996

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 104 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 8
무거운 원자 수: 35
형식 전하: 0
복잡도: 692

물리화학적 성질

끓는 점: 695 · 695.0±65.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 9 · 9.00±0.28(Predicted)
InChIKey: PKEPAQKEINNCAB-UHFFFAOYSA-N
SMILES: C1(N(CCN(C)C)C)=CC(OC)=C(NC2=NC=CC(C3C4=C(N(C)C=3)C=CC=C4)=N2)C=C1[N+]([O-])=O

화학 및 산업

응용 분야 · 1건

용도Desacrylamide-Nitro-Osimertinib is a derivative of Osimertinib(A808075) a selective EGFR inhibitor, used in the treatments of nonsmall-cell lung cancer (NSCLC). Desacrylamide-Nitro-Osimertinib can be used as a potent EGFRL858R/T790M inhibitor.

공급사100 곳

上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

上海波以尔化工有限公司[email protected]

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