N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(2-{[(2-methanesulfonylethyl)amino]methyl}-1,3-thiazol-4-yl)quinazolin-4-amine dihydrochloride

• ChemBase编号: 154396
• 分子式: C28H27Cl3FN5O3S2
• 平均质量: 671.0330832
• 单一同位素质量: 669.06049301
• SMILES: CS(=O)(=O)CCNCc1nc(cs1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1csc(n1)CNCCS(=O)(=O)C.Cl.Cl
• InChI: InChI=1S/C28H25ClFN5O3S2.2ClH/c1-40(36,37)10-9-31-14-27-35-25(16-39-27)19-5-7-24-22(12-19)28(33-17-32-24)34-21-6-8-26(23(29)13-21)38-15-18-3-2-4-20(30)11-18;;/h2-8,11-13,16-17,31H,9-10,14-15H2,1H3,(H,32,33,34);2*1H
• InChIKey: WIMITXDBYLKRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(2-{[(2-methanesulfonylethyl)amino]methyl}-1,3-thiazol-4-yl)quinazolin-4-amine dihydrochloride
• IUPAC传统名: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(2-{[(2-methanesulfonylethyl)amino]methyl}-1,3-thiazol-4-yl)quinazolin-4-amine dihydrochloride
• 别名: 4-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenylamino]-6-[2-[[2-(methylsulfonyl)ethyl]aminomethyl]-4-thiazolyl]quinazoline dihydrochloride; GW583340 dihydrochloride

登记号

• MDL号: MFCD07370137
• PubChem SID: 162248535; 24895131
• PubChem CID: 16219404

理论计算性质

• Acid pKa: 15.993641
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.484543
• LogD (pH = 7.4): 4.6855364
• Log P: 4.7760706
• 摩尔折射率: 154.3122 cm^3
• 极化性: 62.217785 Å^3
• 极化表面积: 106.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble9 mg/mL
• 外观: solid
• 熔点: 259.8-262.4 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C28H25ClFN5O3S2 · 2HCl

详细说明

Sigma Aldrich - G3545

Biochem/physiol Actions
Potent dual ErbB-2/EGFR tyrosine kinase inhibitor. IC50= 0.01 and 0.014 μM for EGFR and ErbB-2. Orally active.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline