3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
84 88 0 0 0 0 0 0 0999 V2000
1.0391 0.6969 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 5.0811 1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -4.3261 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 0.2673 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.0384 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 0.7862 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 1.8554 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -2.1652 0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 -0.1443 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9256 -1.6224 -0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0436 -4.2903 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 -0.5996 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -0.6580 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7975 -0.0725 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 -1.5050 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -0.9252 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9342 -0.2232 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5969 0.3722 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1696 0.6822 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8316 1.2786 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -1.3107 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9750 1.6514 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -0.4378 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -2.4676 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -0.7217 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 -2.7513 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 -1.8784 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 2.6935 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 2.8664 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7830 4.0495 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 3.8294 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 4.9490 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 0.4476 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 -1.4883 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 1.8756 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 -0.2784 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 -2.2143 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1406 0.3793 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 -3.6647 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9328 1.0215 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 -1.6189 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8726 0.3548 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 -1.1158 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -0.1045 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 0.9689 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -1.4272 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 -2.5573 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -1.9326 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -0.4937 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5264 -0.2008 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2384 -1.2555 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9363 0.8480 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8761 -0.6165 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8822 0.2533 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8855 1.6743 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5256 2.3082 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2944 1.2913 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7248 2.6752 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7128 1.2552 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4665 1.6899 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -3.1794 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -0.0285 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -3.6583 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 2.2178 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 1.9110 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 3.2882 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 4.5495 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 3.9270 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6220 3.4147 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 4.0203 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 5.9498 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 4.5718 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 2.3109 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -3.0004 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 2.6857 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 1.7275 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 2.1588 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9175 1.1170 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7793 -0.3710 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2266 0.2684 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8467 1.4775 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 1.7979 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1401 -5.2988 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8503 -3.7678 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 35 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 39 2 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
7 73 1 0 0 0 0
8 27 1 0 0 0 0
8 34 1 0 0 0 0
8 74 1 0 0 0 0
9 33 1 0 0 0 0
9 34 2 0 0 0 0
10 36 1 0 0 0 0
10 37 2 0 0 0 0
11 39 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 61 1 0 0 0 0
25 27 2 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 36 2 0 0 0 0
34 37 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
4.2 InChI
InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
4.3 InChIKey
GYQYAJJFPNQOOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5
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)
