3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-5.7668 0.3787 2.1969 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 -0.4026 -0.5639 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 3.9138 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 0.9841 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 -0.9472 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 3.1706 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -1.2093 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -3.9953 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -3.3559 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 3.4141 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 3.1433 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 4.1940 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 3.3454 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 2.8996 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 3.9266 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 1.9878 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -0.2513 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.7975 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -0.5330 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 -1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -2.7828 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 -2.4651 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -2.1519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 -1.0034 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -4.2162 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -1.2502 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -0.4761 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -1.3245 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 -0.2715 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 -1.1204 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 -0.5937 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 4.3954 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 2.6671 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 2.3423 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 4.0955 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 5.1941 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 4.1848 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 4.1553 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 3.4868 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 1.9152 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 2.9357 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 4.7218 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 2.9760 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 1.7953 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 1.9703 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 0.2392 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0722 -3.2099 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -0.7299 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -5.1946 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 -0.2245 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 -0.9804 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 -2.3207 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -1.3680 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 47 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 49 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
4.2 InChI
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
4.3 InChIKey
XGALLCVXEZPNRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
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)
