3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
0.8321 2.6780 1.8412 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 -3.9830 0.2774 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 -2.6290 -1.4060 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 -1.8340 0.6100 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 1.8048 2.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 3.1692 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8967 0.4721 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 1.9590 1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 -0.6346 -0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 3.4592 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 2.1277 -2.5386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 -1.7873 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 -2.9751 0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -4.0296 0.7052 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8468 2.0163 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 2.3858 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.5456 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 1.7319 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -1.7771 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 1.5607 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -2.8395 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 4.0966 2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 -2.9284 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 -3.9506 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 -2.8238 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 -2.0425 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 3.8549 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 3.2010 -2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 -2.4849 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -0.6758 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -0.1940 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1571 -1.5607 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 0.2485 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 0.7699 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8253 3.0689 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 0.7595 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 0.3614 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -0.7343 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 1.1163 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 2.4191 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 0.8006 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 4.6535 3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 3.7670 3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 4.7271 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -4.8427 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 4.7173 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 3.5196 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 -3.9018 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 -3.5473 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 -0.2873 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -1.9262 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 1.3026 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 2.1889 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 4.0309 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5771 2.9547 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3054 3.0070 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
7 34 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
10 16 2 0 0 0 0
10 27 1 0 0 0 0
11 18 2 0 0 0 0
11 28 1 0 0 0 0
12 19 2 0 0 0 0
12 23 1 0 0 0 0
13 23 1 0 0 0 0
13 26 1 0 0 0 0
13 48 1 0 0 0 0
14 23 2 0 0 0 0
14 24 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
4.2 InChl
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
4.3 InChlKey
FWLMVFUGMHIOAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
