N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

• ChemBase编号: 5189
• 分子式: C21H18F3N5O
• 平均质量: 413.3957296
• 单一同位素质量: 413.14634488
• SMILES: O=C(C1CC1)Nc1cc(ccc1)Nc1nccc(n1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
• InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE; Aurora Kinase Inhibitor III; Cyclopropanecarboxylic acid {3-[4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino]-phenyl}-amide

登记号

• CAS号: 879127-16-9
• MDL号: MFCD09265250
• PubChem SID: 160968619; 24724434; 99444016
• PubChem CID: 9549303

理论计算性质

JChem

• Acid pKa: 13.091278
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.9418607
• LogD (pH = 7.4): 5.0957866
• Log P: 5.0981855
• 摩尔折射率: 108.1901 cm^3
• 极化性: 38.88331 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.35
• LOG S: -4.76
• 溶解度: 7.11e-03 g/l

分子性质

理化性质

• 溶解度: DMSO: >7 mg/mL; H2O: <2 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H18F3N5O

详细说明

DrugBank - DB07545

Drug information: experimental

Sigma Aldrich - C1368

Biochem/physiol Actions
ATP-competitive Aurora A kinase inhibitor with IC50 = 42 nM