3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-7.3202 -0.8057 -0.2291 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.4182 -2.2422 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -0.0757 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6974 -0.6215 1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -1.7956 0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 -0.3833 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 0.5202 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 0.2403 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 2.2656 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 2.3373 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8012 -0.7901 -0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -2.6076 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 -4.0516 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -3.0398 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 1.0782 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 -1.1296 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 1.3208 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -0.9136 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -0.3832 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 0.9567 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6061 -0.0842 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 0.2758 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 2.2137 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 0.1346 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0300 -0.3023 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 1.8267 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 1.5812 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 2.6489 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 0.5696 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8219 1.6495 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 -0.3934 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 -2.3674 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -4.7455 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -4.4687 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -3.0494 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -2.7786 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5378 -2.2041 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 1.4687 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 1.6177 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 -2.2020 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -0.7806 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 2.3942 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 1.0435 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 -1.3844 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -1.4072 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 0.9912 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -0.5363 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 2.8629 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 -0.8398 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1872 0.1518 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2615 -1.3695 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7452 0.1436 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 3.6288 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -0.0820 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 2.2628 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 3.2736 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6968 -1.2665 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3892 -0.6208 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
4 31 2 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 19 2 0 0 0 0
8 27 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 27 2 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 30 2 0 0 0 0
22 31 1 0 0 0 0
23 28 1 0 0 0 0
23 48 1 0 0 0 0
24 29 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
4.2 InChI
InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
4.3 InChIKey
BGLPECHZZQDNCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
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)
