3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 76 0 0 0 0 0 0 0999 V2000
-0.9684 -1.7805 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6985 3.1720 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.3060 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.3419 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 0.8091 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -2.5435 -1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8617 -1.3400 1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 2.8828 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 0.7821 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 2.1672 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 0.6459 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -0.4565 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 -0.7692 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -1.4926 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 1.9508 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 2.0570 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 -1.8670 -3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -1.5347 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 -0.5910 -3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 -2.8183 -4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 -2.3433 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 3.1004 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -1.6193 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 -3.5171 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -2.0689 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 3.7561 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 2.3723 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -3.9668 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -3.2428 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 2.9557 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 3.6838 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 2.2999 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 -0.1416 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5906 0.0147 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 1.8960 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9176 1.2010 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 -1.0057 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 0.7197 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4566 1.3825 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 -0.6128 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 -0.5448 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8045 -1.2590 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6064 -0.7631 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6136 -1.8358 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7525 -2.3686 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 1.8922 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 2.8764 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 2.2013 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 1.1408 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -3.1176 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 -0.7926 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -2.4299 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 -1.1231 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -0.2869 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.7313 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 0.2714 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 -2.3736 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -3.7587 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -3.0708 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -0.7389 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -4.0997 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 4.3238 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 1.8781 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -4.8816 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -3.6053 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 4.1980 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 1.7640 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 -1.7315 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 3.6316 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9368 1.4265 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 -1.1019 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 -1.9793 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5949 -0.7357 0.1834 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 6 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 50 1 0 0 0 0
7 25 1 0 0 0 0
7 33 1 0 0 0 0
7 68 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
8 69 1 0 0 0 0
9 33 2 0 0 0 0
9 35 1 0 0 0 0
10 35 2 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 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 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 51 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
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 32 2 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
4.2 InChI
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
4.3 InChIKey
JOOXLOJCABQBSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4
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)
