3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-0.6097 1.2727 0.9953 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 4.9239 1.4249 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 2.2869 -0.7276 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -2.5702 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.0878 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9786 -3.3407 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 -0.5500 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1976 -0.4789 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 1.2536 1.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -0.7626 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 -2.9853 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5701 -0.7362 -0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -0.1778 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7418 -1.3827 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2416 -0.3047 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.7126 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -1.1265 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 0.5655 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 -0.1403 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 -2.4597 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 -1.4616 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 2.6228 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 0.5702 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 -0.1491 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 3.5822 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -1.4569 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 0.0423 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -0.3499 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -3.5626 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -3.9835 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 4.7009 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 3.3589 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.0330 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9468 -0.3594 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 -0.1678 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 -2.8337 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 5.5961 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 4.2543 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 5.3728 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6779 -3.4918 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7808 -2.7292 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9186 -0.3632 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0746 -2.4952 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4916 -0.3917 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -2.3085 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1502 -3.2012 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 2.7787 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 2.7910 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 0.1891 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 -0.4907 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -2.8158 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 -3.9248 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 -4.4027 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 -3.5428 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 -4.3563 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -4.8381 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 0.1806 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 -0.5192 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -3.4385 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 6.4669 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 4.0800 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 6.0699 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 -4.5709 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4910 -0.0328 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5592 -0.1524 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9497 -3.1295 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3065 -1.8116 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8755 -1.9405 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6320 -1.1804 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6435 0.5928 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2333 -0.5269 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 31 1 0 0 0 0
3 32 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 41 1 0 0 0 0
6 43 1 0 0 0 0
7 42 2 0 0 0 0
8 15 1 0 0 0 0
8 44 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
10 26 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 26 2 0 0 0 0
13 35 1 0 0 0 0
13 42 1 0 0 0 0
13 64 1 0 0 0 0
14 41 2 0 0 0 0
15 42 1 0 0 0 0
15 65 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 36 1 0 0 0 0
27 33 1 0 0 0 0
27 49 1 0 0 0 0
28 34 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 37 1 0 0 0 0
32 38 2 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
36 40 2 0 0 0 0
36 59 1 0 0 0 0
37 39 2 0 0 0 0
37 60 1 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
44 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
4.2 InChI
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
4.3 InChIKey
AOMXMOCNKJTRQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC
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)
