3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
-5.4489 -2.6178 -2.1792 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 -0.5944 -2.3169 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -0.1006 -1.6938 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8182 -1.9234 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4047 2.3264 -0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 4.5608 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 -1.2807 0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2476 -3.0723 0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 0.0077 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 0.8654 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 0.0900 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 2.8879 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 2.9583 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -1.7787 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -1.3442 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 -3.2969 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 -2.3420 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -3.5953 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 -2.1089 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 0.1103 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -1.6130 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 -0.4499 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7775 -0.6543 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.7680 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 0.7287 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 -1.8435 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5327 -2.9198 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 -1.2106 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 2.1223 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 -4.2078 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 2.2026 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6272 0.6076 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 1.4606 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 1.8453 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 2.5934 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 3.0279 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 1.0369 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 3.4019 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 1.4111 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 4.4770 2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -1.4713 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -1.4182 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 -0.3176 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -3.6806 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 -3.7981 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -2.5591 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -1.9364 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 -3.7877 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -4.4823 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -3.1249 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -2.1915 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7205 0.2811 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8524 -0.8310 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6823 0.2505 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5400 -1.6587 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1424 -2.0222 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 -1.6196 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7388 -1.9758 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -3.8397 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -2.7627 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 -0.5692 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 2.6997 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -4.0751 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -5.1336 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 -4.3539 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 -0.1398 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1972 1.0374 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1405 1.3777 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 3.9471 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 3.6650 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 0.7735 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 3.7991 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 4.1394 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 5.4748 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 37 1 0 0 0 0
4 28 2 0 0 0 0
5 33 2 0 0 0 0
6 38 1 0 0 0 0
6 40 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 20 2 0 0 0 0
10 31 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 31 2 0 0 0 0
13 31 1 0 0 0 0
13 35 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
4.2 InChI
InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
4.3 InChIKey
GWRSATNRNFYMDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
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)
