3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.6816 3.3701 -1.4098 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 3.3500 -2.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 4.5429 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 2.8970 -0.4806 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8251 -0.1427 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 -1.7657 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 0.4569 0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -1.3992 -0.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -3.7429 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 -0.6350 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9855 0.3721 1.8440 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -2.9297 -1.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 2.0081 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 2.4457 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 1.5879 -2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 1.2253 0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5127 1.7944 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 2.6913 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 1.3354 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -1.2735 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 -0.4889 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -2.2682 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -3.5425 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 -2.6745 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4729 0.4538 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5210 0.4590 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 -1.4836 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 1.2546 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0383 -0.6249 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -1.2078 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 1.6327 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 -0.7283 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -2.3500 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 1.1499 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -1.2401 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -1.7467 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -1.8112 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -2.3177 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4996 1.6297 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 -0.7314 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2264 0.4476 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 1.2788 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 3.4697 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 1.9814 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 0.5520 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 2.0407 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 1.9173 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 2.1874 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 1.0465 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 2.7154 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 3.4903 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.2668 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3433 0.5453 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 1.4054 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 -4.4016 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 1.1491 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 0.0547 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 -2.1046 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8330 -2.1650 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 1.9984 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 1.8038 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1624 -0.1364 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 -1.2880 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -3.7729 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 2.5615 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7349 -1.6660 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0830 0.4949 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3985 1.7003 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1986 1.8693 2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -0.8446 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 -1.7173 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -1.8387 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 -2.7306 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0058 2.5476 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1431 -1.6516 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2984 0.4451 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 54 1 0 0 0 0
8 20 2 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 24 1 0 0 0 0
12 33 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 55 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 39 1 0 0 0 0
31 65 1 0 0 0 0
32 40 2 0 0 0 0
32 66 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
35 70 1 0 0 0 0
36 38 2 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 41 2 0 0 0 0
39 74 1 0 0 0 0
40 41 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
9-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
4.2 InChI
InChI=1S/C29H35N9O2S/c1-35-15-17-36(18-16-35)23-9-7-22(8-10-23)31-28-30-19-26-27(34-28)38(29(33-26)32-21-5-3-2-4-6-21)24-13-14-37(20-24)41(39,40)25-11-12-25/h2-10,19,24-25H,11-18,20H2,1H3,(H,32,33)(H,30,31,34)/t24-/m1/s1
4.3 InChIKey
RNEHWYIFHKBZAW-XMMPIXPASA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)N(C(=N4)NC5=CC=CC=C5)C6CCN(C6)S(=O)(=O)C7CC7
4.5 Isomeric SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)N(C(=N4)NC5=CC=CC=C5)[C@@H]6CCN(C6)S(=O)(=O)C7CC7
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)
