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PI3Kδ inhibitor 52

CAT: 1410-M12995-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, selective, and efficacious PI3Kδ inhibitor with IC50 of 1.7 nM.
CAS Number
1911564-39-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
471.444
Molecular Formula
C22H20F3N7O2
Notes
Research use only, not for human use.
Receptor
PI3K

Chemical Information

PI3Kdelta-IN-1
CAS Number1911564-39-0
PubChem CID132220479
IUPAC Name2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
Molecular FormulaC22H20F3N7O2
Molecular Weight471.4
XLogP1.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity872
SMILES
CC(=O)N1CCN(C(=O)C1(C)C)C2=C(C=CC(=C2)C3=CC(=C4N3N=CN=C4N)C(F)(F)F)C#N
InChI
InChI=1S/C22H20F3N7O2/c1-12(33)31-7-6-30(20(34)21(31,2)3)16-8-13(4-5-14(16)10-26)17-9-15(22(23,24)25)18-19(27)28-11-29-32(17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,27,28,29)
InChIKey
ZDXIDBRGTYDHBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3Kdelta-IN-1
CAS: 1911564-39-0
CID: 132220479
Formula: C22H20F3N7O2
MW: 471.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass471.16305739
Monoisotopic Mass471.16305739
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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