3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-7.7536 1.2618 2.0756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.0735 -0.2847 -0.0821 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 -3.2943 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 0.0991 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6604 1.6657 -1.9353 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -2.1236 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 3.1412 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 0.1793 -0.7128 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 2.4444 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 -0.5135 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 1.5594 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 -0.4476 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 2.2022 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7192 0.1988 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 0.0741 2.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4882 -2.0261 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 2.1598 -2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 -0.2447 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 -0.0272 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 0.2313 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -0.7961 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 1.5483 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 0.8224 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 1.8689 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -0.5042 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 1.1816 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 3.3598 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 -3.2547 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 0.0642 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 0.6501 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -0.6378 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 -4.4933 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9890 0.5354 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1214 -0.7527 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7456 -0.1660 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 -5.6809 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2845 1.9897 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 1.8904 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 -0.3174 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -1.5181 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9069 2.0410 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7195 3.2907 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -0.2046 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7597 -0.0976 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 -0.5109 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.0483 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 1.0999 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -2.4912 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5580 -2.2605 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 -2.5450 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 1.7957 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 1.8629 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 3.2538 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 2.3483 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -1.2652 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -2.2783 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -0.4599 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 4.3867 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 1.1874 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 -1.0997 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 -4.4215 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7108 -1.2985 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 -6.5754 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -5.7996 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 35 1 0 0 0 0
3 28 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
6 56 1 0 0 0 0
7 24 1 0 0 0 0
7 27 2 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
8 57 1 0 0 0 0
9 26 2 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
25 55 1 0 0 0 0
27 58 1 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 36 2 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
4.2 InChI
InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)
4.3 InChIKey
ZAJXXUDARPGGOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#CC1=CC2=C(C=C1NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C
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)
