CAS No.: 345987-15-7 — 1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile (AS601245)

1. Primary Information

English name:	1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CAS No.:	345987-15-7
Molecular formula:	C₂₀H₁₆N₆S
Molecular weight:	372.4 g/mol
SMILES:	C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4
Structural class:
Other identifiers:	1,3-benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile 1,3-benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile (bis(trifluoroacetate)) AS 601245 AS-601245 AS601245

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	99%	268	-20℃	in stock	-
Kehua Intelligence	5mg	99%	640	-20℃	in stock	-
Kehua Intelligence	10mg	99%	1088	-20℃	in stock	-
Kehua Intelligence	25mg	99%	2304	-20℃	in stock	-
Kehua Intelligence	50mg	99%	4352	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 43 46 0 1 0 0 0 0 0999 V2000 -2.0031 2.7127 -0.8344 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -3.3678 -0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.5774 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.3758 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 -2.8940 -1.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -2.4334 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 0.2376 3.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 0.6877 0.8892 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2738 -2.1310 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -3.0860 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 1.5830 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.6132 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 3.2662 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 2.5376 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.8428 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -2.5032 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -0.8585 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 4.2726 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 2.8287 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.7809 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -2.0445 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -2.6360 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 4.5408 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 3.8293 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 0.4220 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 -0.5404 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -1.3881 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.2339 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -1.1857 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.5557 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -2.6991 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -4.0316 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -4.2071 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -0.2033 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 4.8322 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 2.2906 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -0.1503 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 -2.3540 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -3.4821 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 5.3164 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 4.0536 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 0.2816 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -1.2442 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 33 1 0 0 0 0 3 11 2 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 27 2 0 0 0 0 7 25 3 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile

4.2 InChI

InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)