3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
5.2341 -2.2197 0.2555 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 2.7340 -1.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 0.2858 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 2.1853 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 -3.1235 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -0.0981 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 -1.6117 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -3.9726 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 1.8425 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 1.3458 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 0.5612 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 1.8067 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9930 1.0486 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 -0.5665 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 -0.1014 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -1.8807 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 -0.9503 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -2.7298 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -2.2645 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -2.8915 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 1.1331 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -1.4252 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 2.3129 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 1.1657 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -2.4481 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 3.5255 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -3.7137 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4376 2.3784 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 2.3123 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 3.5583 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 1.8013 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 2.1979 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 0.9859 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -0.3305 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 1.3207 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 2.6684 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1147 1.0136 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6209 0.2321 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4080 1.3506 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 2.4783 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 0.9167 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 -2.2659 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.5613 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -3.7524 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -4.1123 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -0.0152 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 0.2836 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.4532 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -4.5899 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 2.4058 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 4.5027 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 1.5123 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 0.8324 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3992 1.9119 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9903 2.6018 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 20 2 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 52 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
4.2 InChl
InChI=1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)
4.3 InChlKey
FCLOIQHNUARDSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)N4CCNCC4
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
