CAS 1421372-94-2 N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine (HCID 71239058)

基本情報

CAS: 1421372-94-2
標準SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: SZTYQQYYIMVETL-UHFFFAOYSA-N
分子式: C20H16FN5O3
平均分子量: 393.4 g/mol
単同位体質量: 393.12371755

名称と識別子

優先名称: N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
IUPAC: N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
英語名: N-(4-fluoro-2-Methoxy-5-nitrophenyl)-4-(1-Methylindol-3-yl)pyriMidin-2-aMine
分子式: C20H16FN5O3
分子量: 393.37

名称と別名

1421372-94-2N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amineRefChem:827624806-156-3N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amineN-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)-2-pyrimidinamineMFCD28167946AZD9291 Intermediate 2CS-M2844N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-3-indolyl)-2-pyrimidinamineAC-30105DS-10129

名称をさらに表示

AZD9291 1EOS-61221AZD9291 N-3Osimertinib N-3Osimertinib Impurity 38OSIMERTINIB INTERMEDIATE 1Osimertinib mesylate intermediate 1

N-(4-fluoro-2-methoxy-5-nitro-phenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amineC20H16FN5O3SCHEMBL14660648SCHEMBL29555980SCHEMBL32671769SZTYQQYYIMVETL-UHFFFAOYSA-NN-(4-Fluoro-2-methoxy-5-nitrophAKOS027255196

物性

構造計算による物性

XLogP: 3.7
極性表面積: 97.8 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 29
形式電荷: 0
複雑度: 579

物理化学的性質

融点: 250 °C · >250°C (dec.)
沸点: 639.3 · 639.3±65.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: DMSO（微加熱）
酸解離定数(Pka): 2.02 · 2.02±0.10(Predicted)
外見: 個体
色: 薄黄色～黄色
InChI: InChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)
InChIKey: SZTYQQYYIMVETL-UHFFFAOYSA-N
SMILES: C1(NC2=CC([N+]([O-])=O)=C(F)C=C2OC)=NC=CC(C2C3=C(N(C)C=2)C=CC=C3)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)-2-pyrimidinamine functions as a reagent in the synthesis of dihydropyrroloquinoline derivatives with anticancer activity as EGFR modulator to inhibit L858R/T790M.