CDK4/6-IN-2 is a potent CDK4 and CDK6 inhibitor (antagonist) with IC50 of 2.7 and 16 nM respectively. For more details, check and find compound 1 from the patent US20180000819A1.

Physicochemical Properties

Molecular Formula	C27H32F2N8
Molecular Weight	506.593391418457
Exact Mass	506.271
CAS #	1800506-48-2
PubChem CID	91820696
Appearance	White to off-white solid powder
LogP	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	37
Complexity	715
Defined Atom Stereocenter Count	0
SMILES	FC1=CC(C2C(=CN=C(C=2)NC2=NC=C(C=N2)CN2CCN(CC)CC2)F)=CC2=C1N=C(C)N2C(C)C
InChi Key	CMOYPFUEZDEQEH-UHFFFAOYSA-N
InChi Code	InChI=1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-19-13-31-27(32-14-19)34-25-12-21(23(29)15-30-25)20-10-22(28)26-24(11-20)37(17(2)3)18(4)33-26/h10-15,17H,5-9,16H2,1-4H3,(H,30,31,32,34)
Chemical Name	5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-yl]pyrimidin-2-amine
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	H358, H441, PC3, MV-4-11, JeKo-1, SW780, and HGC-27 cells are inhibited by CDK4/6-IN-2 with IC50 values of 290.9, 147.8, 260.5, 139, 36.98, 162.5, and 316.4 nM, in that order [1].
References	[1]. Kinase inhibitor and use thereof. US20180000819A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~5.2 mg/mL (~10.26 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 0.52 mg/mL (1.03 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 5.2 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 0.52 mg/mL (1.03 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 5.2 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 0.52 mg/mL (1.03 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 5.2 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9740 mL	9.8699 mL	19.7398 mL
	5 mM	0.3948 mL	1.9740 mL	3.9480 mL
	10 mM	0.1974 mL	0.9870 mL	1.9740 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.