3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-3.5245 1.7321 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -0.0975 0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -0.2327 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 -0.2130 1.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 1.0731 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 0.4507 2.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8098 1.7835 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 -0.6940 -0.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3667 -2.0598 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7925 -2.4641 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 0.3625 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 -1.3663 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -3.1555 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.0029 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 0.6663 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 0.0037 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 0.4424 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 0.1283 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 0.6420 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 0.7685 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 0.0232 2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 1.1539 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9606 1.0556 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -0.8164 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -2.0408 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 -3.3894 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -2.6707 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 0.6290 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 1.2938 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -1.6805 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -1.2046 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -2.9461 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -4.1254 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 -3.2513 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 1.0587 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -0.2174 -3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 -0.6765 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0774 -0.8469 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 0.0131 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 0.7560 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 1.2971 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 -0.1559 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 1.4777 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 23 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
4.2 InChI
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m1/s1
4.3 InChIKey
UJLAWZDWDVHWOW-DGCLKSJQSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
4.5 Isomeric SMILES
C[C@@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
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)
