3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-8.2922 1.0619 -0.0748 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7539 -2.5339 0.5687 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -1.1565 -0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5611 0.7453 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -1.2274 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3118 2.2980 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1137 -0.0646 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 -0.2222 -0.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -0.7219 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 0.5748 -1.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -1.7886 1.1179 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 0.9229 -1.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -0.6481 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -1.7889 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 0.4110 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 -1.2618 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 0.9047 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -0.3096 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.4995 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 -0.8926 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 -0.1477 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 1.1226 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -1.8878 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 -0.3043 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4084 1.4860 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1131 2.2798 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 1.2098 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 -1.2348 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 1.0405 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 0.5348 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3434 -0.8136 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 1.4619 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7631 1.4500 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 -0.2130 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 -2.3403 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -2.5104 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -0.0138 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 1.2585 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 -0.8143 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -2.0868 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 1.6139 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 1.4344 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5267 0.2749 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -2.6821 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4282 1.8846 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4095 0.6268 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7510 2.2405 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1611 2.5843 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7547 1.9969 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5179 3.1443 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 2.0647 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 1.8113 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1350 -1.5516 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 2.5194 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7996 1.7937 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 2.2415 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6756 0.5503 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 30 1 0 0 0 0
1 33 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 19 2 0 0 0 0
10 27 1 0 0 0 0
11 23 2 0 0 0 0
12 21 1 0 0 0 0
12 27 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
4.2 InChI
InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
4.3 InChIKey
XTRUQJBVQBUKSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F
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)
