3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-5.6924 -0.8756 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 1.4382 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -1.8097 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 1.7794 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -0.3957 -1.7741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.2472 -1.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -1.0264 -2.7395 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -0.7773 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 -3.1265 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 -4.1320 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -4.3301 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -0.7490 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.5225 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 0.5504 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 1.7142 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 1.7701 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 0.5310 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 2.9619 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 0.9603 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 2.9339 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 0.8648 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 0.2651 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -0.5660 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 1.9545 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 4.2826 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 0.3661 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9901 -0.8202 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 -0.6706 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0291 -1.2360 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4568 -2.6271 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8867 -3.1261 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -3.8622 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -4.7777 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -5.1104 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -4.1939 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 -1.6594 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 -0.3763 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 1.7137 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 3.8530 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 2.5160 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 -1.2580 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 1.9162 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 1.7732 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.9679 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 4.3801 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 4.3944 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 5.1176 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -1.6355 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5571 -1.5284 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 0.1665 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 -1.1483 -3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4699 -0.5155 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0680 -1.2152 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 -2.9046 3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 -3.3741 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 -2.6709 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 26 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 21 2 0 0 0 0
6 28 1 0 0 0 0
7 28 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 39 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
4.2 InChI
InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
4.3 InChIKey
GDTQLZHHDRRBEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=CN2C(=C1C)C(=NC=N2)NC3=C(C=CC(=C3)C(=O)NC4CC4)C
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)
