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CDK inhibitor E9

CAT: 1410-M13145-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M13145-05Size:50 mg
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Description
CDK inhibitor E9 is a novel CDK inhibitor that can overcomes ABC-mediated resistance of THZ1, functions as a potent, non-covalent inhibitor of CDK9 and a covalent inhibitor of CDK12.
CAS Number
2020052-55-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
434.544
Molecular Formula
C24H30N6O2
Notes
Research use only, not for human use.
Receptor
CDK

Chemical Information

Cdk12-IN-E9
CAS Number2020052-55-3
PubChem CID122596923
IUPAC NameN-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC24H30N6O2
Molecular Weight434.5
XLogP3.8
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity634
SMILES
CCC1=C2N=C(C=C(N2N=C1)NC3=CC(=CC=C3)NC(=O)C=C)N4CCCC[C@H]4CCO
InChI
InChI=1S/C24H30N6O2/c1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31/h4,7-9,14-16,20,26,31H,2-3,5-6,10-13H2,1H3,(H,27,32)/t20-/m0/s1
InChIKey
CDCHESFKYUNJPV-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Cdk12-IN-E9
CAS: 2020052-55-3
CID: 122596923
Formula: C24H30N6O2
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass434.24302422
Monoisotopic Mass434.24302422
Topological Polar Surface Area94.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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