3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.3226 5.3372 0.6761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 1.4130 1.1715 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -4.3695 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -3.2006 -0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -2.3647 0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 0.9407 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 2.4865 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 1.7027 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 3.1987 0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -2.9143 0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6612 -2.3364 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 -2.8438 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -2.6649 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -2.6019 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -3.1520 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -2.4375 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -1.0911 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 -3.1139 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 -0.4209 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 -2.4438 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 -1.0972 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 1.9990 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 1.1989 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 1.2538 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 2.7385 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2067 1.3085 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 1.2508 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 4.0155 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 4.1886 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 1.3603 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 1.3025 -2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 1.3573 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -4.0001 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -2.6114 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -1.2406 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 -2.3428 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 -3.9169 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -3.1545 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 -1.5980 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 -3.0461 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -1.5297 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -3.0113 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 -1.3766 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 -0.5906 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -4.1618 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6517 -2.9701 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.5862 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 1.2538 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 0.4844 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 0.8228 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 3.3051 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 1.3101 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 1.2097 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 5.1527 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 1.3002 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 1.3973 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 51 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 22 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 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 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
4.2 InChl
InChI=1S/C23H24ClFN6O/c24-20-14-28-23(31-21(20)27-12-15-4-1-6-17(25)10-15)30-18-7-2-5-16(11-18)22(32)29-19-8-3-9-26-13-19/h1-2,4-7,10-11,14,19,26H,3,8-9,12-13H2,(H,29,32)(H2,27,28,30,31)/t19-/m1/s1
4.3 InChlKey
DUAIEVYTIKHMGW-LJQANCHMSA-N
4.4 Canonical SMILES
C1CC(CNC1)NC(=O)C2=CC(=CC=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)F)Cl
4.5 lsomeric SMILES
C1C[C@H](CNC1)NC(=O)C2=CC(=CC=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)F)Cl
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
