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CDK4/6-IN-20

CAT: 0804-HY-162530Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162530Size:1 Each
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Description
CDK4/6-IN-20 (Compound II-5) is a CDK4/CDK6 inhibitor with IC50 values ​​of 1.9, 14.2 nM, respectively. CDK4/6-IN-20 also inhibits cell proliferation and can be used in cancer research[1].
CAS Number
3033950-84-1
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cdk4-6-in-20.html
Smiles
O[C@@H]1COCC[C@H]1NC2=NC=C(C#N)C(C3=CC(C4(CCCC4)C(C)=N5)=C5C(F)=C3)=N2
Molecular Formula
C23H24FN5O2
Molecular Weight
421.47
References & Citations
[1]HU, Pu, et al. 2-aminopyrimidine compound, and use and pharmaceutical composition thereof.WO2024066986A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK4; CDK6

Chemical Information

Cdk4/6-IN-20
CAS Number3033950-84-1
PubChem CID171487580
IUPAC Name4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidine-5-carbonitrile
Molecular FormulaC23H24FN5O2
Molecular Weight421.5
XLogP2.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity747
SMILES
CC1=NC2=C(C13CCCC3)C=C(C=C2F)C4=NC(=NC=C4C#N)N[C@@H]5CCOC[C@H]5O
InChI
InChI=1S/C23H24FN5O2/c1-13-23(5-2-3-6-23)16-8-14(9-17(24)21(16)27-13)20-15(10-25)11-26-22(29-20)28-18-4-7-31-12-19(18)30/h8-9,11,18-19,30H,2-7,12H2,1H3,(H,26,28,29)/t18-,19-/m1/s1
InChIKey
MUDFZFOGNNFGCB-RTBURBONSA-N
Chemical Structure
2D Structure
2D structure of Cdk4/6-IN-20
CAS: 3033950-84-1
CID: 171487580
Formula: C23H24FN5O2
MW: 421.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass421.19140319
Monoisotopic Mass421.19140319
Topological Polar Surface Area103 Ų
Heavy Atom Count31
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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