3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
6.8654 0.7103 -0.0780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -4.5687 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 1.4951 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 4.0213 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 -1.4754 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 -0.8409 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -2.4754 0.8359 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -0.4727 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 -2.2565 0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 3.6247 0.7387 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 -2.1264 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -0.1892 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 -2.1772 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -0.3019 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 -1.7291 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4631 -0.8931 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -3.0340 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -0.6768 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 -3.2867 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -0.9295 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -2.2344 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 -1.6970 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -5.0200 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 0.2453 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5110 -1.4836 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 -0.2128 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 1.8943 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 2.9607 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9670 2.5579 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 1.6337 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.6999 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 2.0365 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 4.7689 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 4.1028 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 5.3300 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 -1.5699 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -3.1521 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 0.1325 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 0.5802 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6701 -2.8719 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 -2.5796 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 -0.9361 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 0.6982 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1856 -1.2612 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5099 -1.5413 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7952 0.1098 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -3.8612 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 0.3473 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -0.0916 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 -3.4317 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 -6.0499 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 -4.4029 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -5.0036 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -1.9401 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 2.7580 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.1175 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 2.9781 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 3.7758 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 1.8320 -3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 4.0280 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 5.5766 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 6.0823 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 5.8007 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 4.5393 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 34 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 22 1 0 0 0 0
8 24 2 0 0 0 0
9 22 2 0 0 0 0
9 25 1 0 0 0 0
10 28 1 0 0 0 0
10 34 1 0 0 0 0
10 58 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
4.2 InChI
InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
4.3 InChIKey
SDGJBAUIGHSMRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
