3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.0459 4.2776 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -2.7352 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 1.9826 0.2459 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9614 2.9495 -1.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -1.2112 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 -2.5527 -0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 -0.5858 1.0944 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -2.5010 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 3.1118 -1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4405 3.1074 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7244 1.9820 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 3.1069 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 2.0361 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 1.9736 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 0.8068 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -0.4985 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 0.9162 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -0.3584 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -1.2044 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -3.1151 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -0.9881 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 -1.6715 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -0.7179 1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -2.0744 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 -1.1207 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -1.7991 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -3.1165 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 4.0769 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 2.2344 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 2.0539 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 1.0079 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 4.0681 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 3.0432 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 1.1876 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 2.9489 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 1.9271 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 2.9101 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 3.0086 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 3.7174 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 4.2241 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 1.8097 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5850 -0.7256 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 0.2809 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -4.2072 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -1.8763 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 -0.1889 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 -0.9051 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -2.0825 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -3.6301 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 -2.2428 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -3.8306 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 20 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 19 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
4.2 InChI
InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
4.3 InChIKey
CSGQVNMSRKWUSH-IAGOWNOFSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CCC(C(C4)O)N
4.5 Isomeric SMILES
COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CC[C@H]([C@@H](C4)O)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)
