3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-0.3872 4.8951 -0.6812 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 1.4568 -2.5192 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8279 0.3613 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8562 -0.7783 1.8573 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 -2.4630 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -4.2296 -1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 1.5937 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 1.7206 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 3.7049 0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 -0.9020 3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 0.2069 4.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 -1.0760 4.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 -3.8244 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.3989 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4580 -4.2950 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -2.8683 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 -2.0160 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 -0.1442 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 -0.4879 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -4.6751 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.0777 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 0.1537 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 0.5810 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -0.6748 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 0.6147 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 1.2576 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 1.7741 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 -0.6280 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 0.0141 -3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 2.3740 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 2.5106 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 3.8862 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 4.4339 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 -1.4635 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 1.0868 3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 0.4024 5.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -1.7437 5.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 -1.0558 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -1.1863 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 -3.8470 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -4.5247 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 -3.0128 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -1.3719 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -5.3289 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 -3.6845 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 -2.1653 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -2.8463 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 -2.4446 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 -2.3411 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -0.1877 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -0.1040 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -4.0441 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 -5.7074 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -4.6671 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -0.1661 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 -0.1731 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -1.1827 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 2.0721 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 1.3651 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -1.0954 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 0.0454 -4.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 5.5057 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 30 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
26 27 2 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
4.2 InChl
InChI=1S/C24H29ClN6OS/c1-30-10-12-31(13-11-30)9-3-8-26-24-27-15-19(25)22(29-24)21-14-18-17(4-2-5-20(18)33-21)23(32)28-16-6-7-16/h2,4-5,14-16H,3,6-13H2,1H3,(H,28,32)(H,26,27,29)
4.3 InChlKey
BNFAYJPQCPZQND-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCCNC2=NC=C(C(=N2)C3=CC4=C(C=CC=C4S3)C(=O)NC5CC5)Cl
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
