3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
2.6383 -3.0587 0.8713 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0727 -0.7284 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 -2.1527 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 0.3517 0.9653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -0.1572 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 2.3587 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 -0.5264 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 1.6785 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 0.1569 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -1.8689 1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 2.5301 -0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 1.9517 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 1.6104 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 -0.4389 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 0.8204 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -1.2781 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 0.6476 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 3.2140 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 4.0368 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -2.5579 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -0.7589 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 3.5690 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 0.3245 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -0.6554 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 1.4820 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 -3.3333 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 -1.5344 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -2.8215 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7368 -1.0193 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 -1.8423 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 0.2384 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -1.0628 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 3.5643 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 5.0255 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5518 0.2402 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 4.1994 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -4.3355 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 -1.1362 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 -3.4254 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 1.0105 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 -2.5699 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -1.8057 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 2.2816 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 3.3672 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9731 -1.4659 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7147 -2.3284 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8652 -2.5522 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 29 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 22 2 0 0 0 0
7 17 1 0 0 0 0
7 24 2 0 0 0 0
8 17 2 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
9 40 1 0 0 0 0
10 24 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 25 1 0 0 0 0
11 43 1 0 0 0 0
11 44 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 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 26 2 0 0 0 0
21 27 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
26 28 1 0 0 0 0
26 37 1 0 0 0 0
27 28 2 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 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]carbamate
4.2 InChI
InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
4.3 InChIKey
FTQHGWIXJSSWOY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
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)
