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PI3Kγ inhibitor 5

CAT: 0013-GTR19188612Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188612Size:5 mg
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Description
PI3Kγ inhibitor 5 is a highly potent and selective small molecule targeting phosphoinositide 3-kinase gamma, with an IC50 of 34 nM. It is a valuable research tool for studying PI3Kγ signaling in inflammation and immuno-oncology, applicable in both cellular assays and in vivo disease models.
CAS Number
2566569-31-9
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
C[C@@H] (C1CC1) N1Cc2cc (cc (OC (F) F) c2C1=O) -c1ccn2nc (N) c (C (=O) N[C@H]3CC[C@@] (C) (O) CC3) c2n1 |wU:33.36,1.0, wD:30.32,33.37, (10.69, -4.01, ;9.15, -4.01, ;8.38, -5.34, ;8.38, -6.88, ;7.05, -6.11, ;8.38, -2.67, ;6.85, -2.51, ;6.53, -1.01, ;5.2, -.24, ;5.2,1.3, ;6.53,2.07, ;7.87,1.3, ;9.2,2.07, ;9.2,3.61, ;7.87,4.38, ;10.53,4.38, ;7.87, -.24, ;9.01, -1.27, ;10.52, -.95, ;3.86,2.07, ;3.86,3.61, ;2.53,4.38, ;1.2,3.61, ; -.27,4.09, ; -1.17,2.84, ; -2.71,2.84, ; -.27,1.6, ; -.74, .13, ; .29, -1.01, ; -2.25, -.19, ; -2.73, -1.65, ; -4.23, -1.97, ; -4.71, -3.44, ; -3.68, -4.58, ; -3.1, -6.01, ; -4.98, -5.4, ; -2.17, -4.26, ; -1.7, -2.8, ;1.2,2.07, ;2.53,1.3, ) |
Molecular Formula
C28H32F2N6O4
Molecular Weight
554.599
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PI3K|A inhibitor 5
CAS Number2566569-31-9
PubChem CID155384203
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC28H32F2N6O4
Molecular Weight554.6
XLogP3.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity963
SMILES
C[C@@H](C1CC1)N2CC3=C(C2=O)C(=CC(=C3)C4=NC5=C(C(=NN5C=C4)N)C(=O)NC6CCC(CC6)(C)O)OC(F)F
InChI
InChI=1S/C28H32F2N6O4/c1-14(15-3-4-15)35-13-17-11-16(12-20(40-27(29)30)21(17)26(35)38)19-7-10-36-24(33-19)22(23(31)34-36)25(37)32-18-5-8-28(2,39)9-6-18/h7,10-12,14-15,18,27,39H,3-6,8-9,13H2,1-2H3,(H2,31,34)(H,32,37)/t14-,18?,28?/m0/s1
InChIKey
OUMVIVLVCKGULO-HVHLHXQKSA-N
Chemical Structure
2D Structure
2D structure of PI3K|A inhibitor 5
CAS: 2566569-31-9
CID: 155384203
Formula: C28H32F2N6O4
MW: 554.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass554.24530985
Monoisotopic Mass554.24530985
Topological Polar Surface Area135 Ų
Heavy Atom Count40
Formal Charge0
Complexity963
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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