3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
107112 0 1 0 0 0 0 0999 V2000
4.0775 1.2726 -0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 3.2755 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 2.2071 0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 0.8715 1.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 -3.6112 1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -4.5520 -0.7773 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1593 -1.3844 1.4885 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8733 1.1669 -0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -2.0148 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.7969 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 3.2244 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4034 3.8208 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0410 2.6011 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7471 3.4426 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3835 2.2247 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5132 1.1038 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 2.8022 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 0.5343 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8205 3.2401 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 0.0016 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 1.7617 2.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 -0.1046 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 0.2958 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8498 -4.0713 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -4.1593 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -4.6907 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -5.6843 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -5.2157 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 -2.2738 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -4.8102 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -0.7264 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8873 0.5804 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3926 1.3085 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1536 1.4371 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6427 2.1892 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7213 1.6555 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.6393 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6563 0.3644 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -0.3646 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 1.2222 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -4.5050 -3.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -6.2562 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 1.9726 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 0.9693 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 0.4154 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 4.0269 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8232 1.8449 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 4.1665 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 3.4539 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6498 3.8966 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 4.8153 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1626 3.5221 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7561 1.8117 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6333 2.5210 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0639 4.2255 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1465 2.1546 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3065 1.2320 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 1.4634 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 0.6403 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 3.5989 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 3.2639 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -0.2314 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0369 4.1990 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7505 2.9048 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 -0.4511 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -0.7917 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 1.4411 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 2.2279 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 1.7015 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -3.4206 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -5.0615 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -3.1680 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -4.8266 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -5.5161 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -4.3630 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -6.2041 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -6.4334 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -4.4473 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 -6.0597 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -4.1384 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1410 -0.4393 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 0.5148 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6472 1.7745 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6301 0.3262 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9066 0.9548 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9252 2.4082 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3783 3.2132 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0335 2.2400 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 2.3545 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1079 0.7062 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 2.4496 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4666 -0.0204 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7403 -0.5139 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -1.1675 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 1.6598 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 2.0727 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -4.6300 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -3.4687 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -5.1584 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 -6.3634 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -6.5506 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -6.9927 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2201 -0.4030 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 0.0029 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 3.5841 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 5.0424 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 4.0772 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
2 43 1 0 0 0 0
2 46 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 69 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 22 2 0 0 0 0
7 29 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 38 1 0 0 0 0
9 29 2 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 14 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 19 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 19 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 20 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 21 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
23 37 2 0 0 0 0
24 25 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 28 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 28 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 80 1 0 0 0 0
31 39 2 0 0 0 0
32 34 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 35 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 36 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 36 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 43 1 0 0 0 0
37 91 1 0 0 0 0
38 40 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 44 1 0 0 0 0
39 94 1 0 0 0 0
40 45 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
42100 1 0 0 0 0
42101 1 0 0 0 0
42102 1 0 0 0 0
43 44 2 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
46105 1 0 0 0 0
46106 1 0 0 0 0
46107 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
4.2 InChI
InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
4.3 InChIKey
XFAXSWXKPQWHDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5CCCCC5)OC)OCCCN6CCCCC6
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)
