3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
5.8656 0.8872 2.4062 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2571 -2.4484 -1.1817 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 -0.3322 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8798 1.7361 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 3.0976 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 3.2786 1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -1.7310 0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -3.6948 -0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -2.1493 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -4.3095 -1.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5304 -0.0084 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 0.8511 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4675 0.5527 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 1.4110 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 -0.8634 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7735 2.2691 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -1.6383 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1113 2.6754 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 3.4918 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 1.8105 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 -2.9245 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 -1.0914 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 3.9377 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 1.9503 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 2.9809 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 3.0381 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 0.5739 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.5618 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -3.6146 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 0.7987 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -2.9793 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 5.4073 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4849 -0.4537 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 -1.8694 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 -3.3691 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -2.7457 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 -3.9633 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9900 -0.9144 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 0.7143 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 0.5973 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 1.6334 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4032 0.7999 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 -0.2266 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 2.3162 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 0.6855 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 -0.0741 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 -1.5635 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9345 1.5507 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3178 3.1634 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7406 1.8137 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9867 3.2895 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6683 3.2741 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 4.5849 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -3.3979 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 -0.0916 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 3.2652 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 3.4222 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 1.8962 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 3.4834 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 3.3618 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 1.9555 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.4801 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -4.6184 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 5.8870 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 5.7313 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 5.7710 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 -1.3422 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 -4.6253 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 -4.7167 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 36 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 23 2 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 31 2 0 0 0 0
8 31 1 0 0 0 0
8 35 1 0 0 0 0
8 68 1 0 0 0 0
9 34 2 0 0 0 0
9 35 1 0 0 0 0
10 35 2 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
21 29 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 32 1 0 0 0 0
24 30 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 2 0 0 0 0
27 62 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 33 2 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
4.2 InChI
InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
4.3 InChIKey
UZWDCWONPYILKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)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)
