3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
5.5280 0.3146 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -3.0033 1.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -1.2675 -1.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 1.4472 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.8550 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 -0.0421 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 2.5107 0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -1.4052 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3509 -1.0934 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6527 -2.8880 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 -1.5798 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -1.0325 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -3.2978 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 -0.3368 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 1.7576 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -0.7332 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 3.0600 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 0.1817 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 3.8529 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 3.4670 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 4.0686 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 3.2608 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -1.2937 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -1.2108 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4292 -1.5459 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -0.7986 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7988 -1.4690 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1758 -0.7216 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 -1.0569 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -0.8039 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 -1.5665 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 -3.5096 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -3.1017 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 -1.4014 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -0.9887 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -1.6513 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 0.0059 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -2.7915 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -4.3741 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -3.2849 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -2.1921 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 0.4835 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -1.7384 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 4.8509 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 4.4246 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 0.7239 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 3.1254 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 4.7438 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 4.5126 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 2.2881 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 3.1226 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6965 3.9322 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -2.1066 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -1.5622 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -1.8666 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -0.5328 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1852 -1.7295 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8558 -0.4001 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7384 -0.9968 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
4.2 InChI
InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
4.3 InChIKey
YCVGLKWJKIKVBI-MJGOQNOKSA-N
4.4 Canonical SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCC4CCNCC4O
4.5 Isomeric SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O
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)
