3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-5.6862 -0.5386 0.3128 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9635 0.8120 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 0.2999 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -0.2377 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 0.3518 -1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 -2.2945 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 0.9060 -1.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -1.2503 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 0.4837 -0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 2.3648 -1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 -1.9384 0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -1.7217 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -1.4797 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 0.4577 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -0.5553 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 1.2897 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 -0.2839 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -2.9464 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 0.2200 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -3.8349 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 0.7324 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 2.6065 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 1.1268 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -0.9633 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -3.4651 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 1.5066 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 3.3806 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 2.8307 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 0.7561 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 0.5050 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 0.8795 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -0.2820 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 1.0808 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 -3.2200 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 -4.7986 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 3.0449 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -4.1475 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6049 1.0783 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 4.4115 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 3.4334 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 1.7928 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0899 0.5775 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5674 0.0873 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 3.0059 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 2.7619 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -1.9928 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 -2.7949 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7072 -0.0902 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3182 1.6627 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7515 1.1298 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 2 0 0 0 0
6 13 1 0 0 0 0
6 25 2 0 0 0 0
7 17 1 0 0 0 0
7 23 2 0 0 0 0
8 17 2 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 23 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 24 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
22 36 1 0 0 0 0
25 37 1 0 0 0 0
26 28 1 0 0 0 0
26 38 1 0 0 0 0
27 28 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
4.2 InChI
InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
4.3 InChIKey
WXXSNCNJFUAIDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC
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)
