3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
2.5592 -0.5638 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 5.2865 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -4.0391 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3163 -1.5697 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 1.3714 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.7263 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -2.6595 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 4.1392 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 4.9882 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7863 2.9133 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -1.0179 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1952 -0.1345 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -2.1212 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6352 0.3706 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6202 -0.7818 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -1.6202 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -0.9122 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 0.0008 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -0.3769 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 1.7571 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 2.2532 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -2.2365 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 -1.7368 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 3.1601 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 2.6075 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8217 3.6732 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -2.1951 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 -3.0601 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -2.5833 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7428 -3.7338 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2607 -1.9050 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -0.3755 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.7245 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -0.7042 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 -2.6991 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8917 -2.8301 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 0.9073 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 1.0891 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6166 -1.4317 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6360 -0.3815 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -2.2455 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 -2.2323 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3870 -0.9659 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 3.1480 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 1.7673 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -3.0721 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 3.0588 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 3.3099 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 1.7137 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -4.5957 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 -3.0442 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 -4.1186 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2947 -2.2552 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 -1.4520 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 -1.1198 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 3.3152 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 1.9103 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 -4.3316 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 28 1 0 0 0 0
3 58 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 20 2 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 26 2 0 0 0 0
10 26 1 0 0 0 0
10 56 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 29 3 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
4.2 InChI
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
4.3 InChIKey
KGPGFQWBCSZGEL-ZDUSSCGKSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N
4.5 Isomeric SMILES
CCN1C2=C(C(=NC=C2OC[C@H]3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N
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)
