3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
7.6043 1.3066 -1.1344 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -2.3760 0.6428 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 1.2066 -2.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8521 1.0393 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -5.2320 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 -0.5100 0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 0.3634 -0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -2.7566 -0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.4773 0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 1.0330 1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 3.3514 -1.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 2.4993 -2.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 -0.6523 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -0.5924 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 0.4319 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 0.4927 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 -1.5290 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -1.1745 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 -1.2788 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -1.4977 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 0.0416 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -0.0075 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0484 2.9199 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 -2.8177 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 -3.9129 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -4.1644 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -5.2015 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 0.7137 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 1.7834 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 2.1774 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 2.4504 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 3.2103 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 1.7866 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 3.4847 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 3.8884 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.6413 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -0.5594 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -1.5812 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 -0.4522 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 1.4165 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 0.2588 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2280 0.3727 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 1.4756 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -2.5282 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -1.5765 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.9307 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1169 3.0358 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0380 3.1023 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7220 3.6442 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 -2.6908 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 -2.0193 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -3.9174 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -3.8882 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 -4.2603 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -4.2656 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -5.3106 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 -6.0649 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 2.1675 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 1.0131 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 3.9857 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0685 4.6913 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 4.0100 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 20 2 0 0 0 0
9 28 1 0 0 0 0
10 22 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 62 1 0 0 0 0
12 33 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 58 1 0 0 0 0
32 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
4.2 InChI
InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
4.3 InChIKey
LHNIIDJUOCFXAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6
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)
