3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
5.8451 -1.0928 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 0.3590 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -0.1463 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 3.7690 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 1.5590 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -1.0174 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -1.8086 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 -1.0607 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -1.5461 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 -1.4519 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -0.6959 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 0.7613 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 2.1093 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 2.4192 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 3.3246 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 0.2994 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 4.3300 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 -0.7076 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 -0.3774 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -2.0196 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 -1.3520 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -2.9942 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 -2.6603 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -1.4718 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -2.8777 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 -1.6752 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -0.3902 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -2.0753 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 -2.5937 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 -0.4389 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -2.1148 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 -0.8273 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 0.3682 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 1.0636 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6470 -1.1838 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 3.4603 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 4.2732 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 5.3932 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 0.6302 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 -2.3109 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1499 -1.0930 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -4.0126 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 -3.4191 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
4.2 InChI
InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
4.3 InChIKey
RBZNJGHIKXAKQE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC2=NC(=NC3=C2C=CN3)C4=CC=CC=C4)O
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)
