CAS号:869288-64-2-PF-573228 - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone-科华智慧

1. 主信息

英文名:	3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone
中文名:	PF-573228
CAS编号:	869288-64-2
化学分子式：	C₂₂H₂₀F₃N₅O₃S
化学分子量：	491.5 g/mol
SMILES：	CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4
来源：	合成化合物
结构类型：	-
其它名称或标识：	6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one PF 228 PF 573,228 PF 573228 PF-228

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	1mg	98%	216	-20℃	现货	-
科华智慧	5mg	98%	384	-20℃	现货	-
科华智慧	10mg	98%	600	-20℃	现货	-
科华智慧	25mg	98%	1040	-20℃	现货	-
科华智慧	50mg	98%	1440	-20℃	现货	-
科华智慧	100mg	98%	2160	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 0 0 0 0 0 0999 V2000 -1.3545 2.7543 -1.8513 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 -1.4875 -0.2560 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 0.4909 0.1623 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -1.0343 1.7121 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 -0.3819 1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 3.8464 -2.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 1.3762 -2.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.0936 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -2.5669 -1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 0.2494 1.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.1610 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -2.7096 -1.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -0.7771 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -1.3718 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 -1.0764 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -1.4730 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -1.7314 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 -0.7819 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.1989 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 -1.9222 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -2.2917 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.0388 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.8528 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 2.9626 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 1.8619 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -0.7615 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -2.1252 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 3.2974 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -1.2813 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 4.2306 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 4.3979 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -2.2625 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 2.9689 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.8384 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 0.3073 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 -1.1703 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -2.1372 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -0.4873 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.6708 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 -1.0434 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -1.9939 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -2.6460 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 0.1429 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.1884 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -3.1929 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 0.8812 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 0.7379 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 3.4394 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 5.1032 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 5.3854 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -2.7406 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 2.8538 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 3.9698 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 2.2053 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 24 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 26 1 0 0 0 0 10 47 1 0 0 0 0 11 26 2 0 0 0 0 11 27 1 0 0 0 0 12 27 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

4.2 InChl

InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)

4.3 InChlKey

HESLKTSGTIBHJU-UHFFFAOYSA-N

4.4 Canonical SMILES

CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型