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PARP/PI3K-IN-1

CAT: 0013-GTR19205209-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205209-01Size:1 mg
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Description
PARP/PI3K-IN-1
CAS Number
2337386-47-5
Product Name Alternative
PARP-2, PARP, PARP-1, PARP/PI3K IN 1, PARP/PI3KIN1, PARP/PI-3K-IN-1, PARP/PI3K-IN-1, PI3Kα, PI3Kβ, PI3Kγ, PI3Kδ, PI3K
Field of Research
Cell Biology, Epigenetics & Chromatin, Molecular Biology, Signal Transduction
Purity
99.59% (May vary between batches)
Solubility
DMSO:80 mg/mL (121.1 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (5 mM)
Smiles
O=C1NN=C (C=2C=CC=CC12) CC3=CC=C (F) C (=C3) C (=O) N4CC5=NC (=NC (=C5CC4) N6CCOCC6) C7=CN=C (N) C=C7C (F) (F) F
Molecular Formula
C33H28F4N8O3
Molecular Weight
660.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Parp/PI3K-IN-1
CAS Number2337386-47-5
PubChem CID146014481
IUPAC Name4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
Molecular FormulaC33H28F4N8O3
Molecular Weight660.6
XLogP3.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1200
SMILES
C1CN(CC2=C1C(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F
InChI
InChI=1S/C33H28F4N8O3/c34-25-6-5-18(14-26-19-3-1-2-4-20(19)31(46)43-42-26)13-22(25)32(47)45-8-7-21-27(17-45)40-29(41-30(21)44-9-11-48-12-10-44)23-16-39-28(38)15-24(23)33(35,36)37/h1-6,13,15-16H,7-12,14,17H2,(H2,38,39)(H,43,46)
InChIKey
LIQDGVXNWJAUNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp/PI3K-IN-1
CAS: 2337386-47-5
CID: 146014481
Formula: C33H28F4N8O3
MW: 660.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.6
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass660.22204943
Monoisotopic Mass660.22204943
Topological Polar Surface Area139 Ų
Heavy Atom Count48
Formal Charge0
Complexity1200
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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