3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
7.3265 1.0500 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 1.2951 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 -0.1245 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 -0.6309 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 -0.7566 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -2.4972 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -2.8674 0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -2.9392 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 2.2243 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 3.4945 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 2.5422 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 4.3593 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 3.4101 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 4.6773 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 -0.0639 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 -0.9295 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9253 -0.9244 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 1.3228 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 -0.3300 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 1.7979 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 -0.7190 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 -2.2926 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -1.9692 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -1.9023 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -1.8647 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -0.1639 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -2.4556 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -0.7548 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9036 -1.9880 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 1.7665 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 3.2376 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 4.0880 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 3.0784 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 1.6262 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 3.8533 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 5.2940 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 3.6808 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 2.8360 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 5.3220 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 5.2413 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 1.6560 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 -0.9097 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8672 -1.9696 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 1.8702 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 1.5455 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3355 -0.4350 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0825 -0.8505 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 2.8525 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3795 1.7065 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 0.1178 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 -2.3037 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 0.7136 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -3.4737 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -3.3460 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 -0.3182 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 -2.1204 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 2 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
5 50 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
4.2 InChI
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
4.3 InChIKey
ZFLJHSQHILSNCM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
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)
