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WS-6

CAT: 1410-M11760-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M11760-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A small molecule that can induce proliferation of β cells with EC50 of 0.28 uM.
CAS Number
1421227-53-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
568.59
Molecular Formula
C29H31F3N6O3
Notes
Research use only, not for human use.
Receptor
ErbB3-BindingProtein-1 (EBP2) |IκBkinase

Chemical Information

N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CAS Number1421227-53-3
PubChem CID71566751
IUPAC NameN-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
Molecular FormulaC29H31F3N6O3
Molecular Weight568.6
XLogP3.3
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity874
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
InChI
InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
InChIKey
FTODTDQFHDJWIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CAS: 1421227-53-3
CID: 71566751
Formula: C29H31F3N6O3
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass568.24097336
Monoisotopic Mass568.24097336
Topological Polar Surface Area99.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity874
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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