3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-0.8276 0.2486 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 0.2661 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5148 -0.1616 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -1.8326 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 -1.8876 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 0.3576 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 -0.2578 -0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 4.8337 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 0.3240 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 0.6633 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 -0.5578 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8175 -0.2175 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 1.1080 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4364 -1.0051 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 0.6761 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -0.6720 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 1.6331 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -1.0715 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 1.2338 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -0.1185 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -0.5355 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 -2.5126 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -2.5414 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 -1.8710 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.8430 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -3.8040 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -4.4744 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -4.5838 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 -0.5337 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 1.6458 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 2.5992 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 2.0547 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9398 1.0495 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 2.2490 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 3.8929 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 3.1894 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 4.4564 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 1.3575 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 -0.0373 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0827 0.5537 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0090 1.7178 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8911 -0.4479 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 -1.6124 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7669 -1.2503 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8378 0.1434 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6549 2.1619 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 1.0411 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4708 -0.6770 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3641 -2.0606 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2357 -0.9248 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -1.4277 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 2.6892 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -2.1304 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 1.9918 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.3706 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -0.8966 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -4.3050 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -5.4884 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -2.5044 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 -4.0112 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -5.5486 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -4.7850 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 3.0829 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9712 1.2730 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 1.2546 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 4.2446 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 2.9389 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 5.2260 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 30 2 0 0 0 0
7 29 2 0 0 0 0
7 33 1 0 0 0 0
8 35 1 0 0 0 0
8 37 2 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChI
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
4.3 InChIKey
KTUFNOKKBVMGRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
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)
