3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-6.7544 -1.2959 -3.3027 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.4732 0.8311 -2.1579 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1082 0.3747 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -0.6562 1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 3.1747 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8730 -0.6008 -0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 1.6935 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 0.0607 0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -3.2984 1.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 -2.2737 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6017 -1.3142 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.5495 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9395 -1.4991 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 -0.6129 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 1.2703 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2527 -0.7299 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -1.3466 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -0.7169 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 0.4390 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -0.9145 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -1.9650 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -2.0893 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 0.3440 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 -1.0791 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 0.2529 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -3.3249 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 2.9450 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 -0.5245 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8542 1.2217 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 -0.3333 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 1.4131 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 4.0487 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3246 0.6356 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 5.3205 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -1.4310 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -2.3287 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 1.2649 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 0.2164 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 -1.9232 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 -2.3272 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4700 0.4188 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1611 -0.5401 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3970 1.7012 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0245 2.0902 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0342 -1.3826 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5933 -0.3677 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -1.3988 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -2.3674 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 -2.8638 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 1.2115 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 1.6736 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 0.8143 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 -4.3017 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -1.2727 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 1.8341 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 2.1671 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 3.8083 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 6.1154 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 5.6059 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 19 1 0 0 0 0
7 27 1 0 0 0 0
7 51 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 22 1 0 0 0 0
9 26 2 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 53 1 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
4.2 InChI
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
4.3 InChIKey
OMZCMEYTWSXEPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=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)
