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

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1421372-67-9
標準SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: PKEPAQKEINNCAB-UHFFFAOYSA-N
分子式: C25H29N7O3
平均分子量: 475.5 g/mol
単同位体質量: 475.23318779

名称と識別子

優先名称: 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
英語名: 1,4-BenzenediaMine, N1-[2-(diMethylaMino)ethyl]-5-Methoxy-N1-Methyl-N4-[4-(1-Methyl-1H-indol-3-yl)-2-pyriMidinyl]-2-nitro-
分子式: C25H29N7O3
分子量: 475.54

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.8
極性表面積: 104 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 35
形式電荷: 0
複雑度: 692

物理化学的性質

沸点: 695 · 695.0±65.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(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

化学と産業

応用分野 · 1 件

使用Desacrylamide-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.

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化合物ノート

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