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WS-3

CAT: 1410-M11759-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M11759-01Size:5 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 74 nM.
CAS Number
1421227-52-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
569.5781
Molecular Formula
C28H30F3N7O3
Notes
Research use only, not for human use.
Receptor
ErbB3-BindingProtein-1 (EBP1) |IκBkinase

Chemical Information

N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
CAS Number1421227-52-2
PubChem CID72551586
IUPAC NameN-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
Molecular FormulaC28H30F3N7O3
Molecular Weight569.6
XLogP3.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity876
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
InChI
InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChIKey
KIKOYRNAERIVSJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
CAS: 1421227-52-2
CID: 72551586
Formula: C28H30F3N7O3
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass569.23622233
Monoisotopic Mass569.23622233
Topological Polar Surface Area112 Ų
Heavy Atom Count41
Formal Charge0
Complexity876
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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