3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-3.8537 -0.0965 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -0.1691 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -1.1112 -1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 1.1836 1.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1403 -1.0656 0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 -0.0573 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 0.3649 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.2586 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.7523 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 0.2458 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 -0.4636 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 -1.2765 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 1.5676 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 -2.2484 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 1.2929 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -0.3275 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 1.6748 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 0.5911 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -2.2442 -2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5900 2.0073 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4890 -2.9746 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -1.1253 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 2.7161 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 0.6821 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -0.1611 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 1.4932 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 -1.2124 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8874 1.2075 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -0.5448 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 0.3585 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -0.6034 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 -0.3122 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 2.3644 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 1.4728 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -2.4152 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -2.6970 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 1.7638 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0335 -3.0075 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -2.7568 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 -1.7386 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 2.1617 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1439 2.9484 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.2553 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -4.0424 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5252 -2.8654 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4129 -2.5784 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 -1.8632 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 3.0556 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 3.5754 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 2.2915 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 1.3876 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 0.9106 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 2.1405 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 2.1480 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 -2.0909 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0669 -1.0478 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8219 -1.4400 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 1.3792 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 2.0455 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 1.2279 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 25 2 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 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 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine
4.2 InChI
InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
4.3 InChIKey
ANNRUWYFVIGKHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CN=C(C=C3C)N(C)C)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)
