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CAT: 1106-ENZ-CHM340-0025Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1106-ENZ-CHM340-0025Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421227-53-3
Product Name Alternative
4-[[6-[Cyclopropylcarbonyl) amino]-4-pyrimidinyl]oxy]-N-[4-[ (4-methyl-1-piperazinyl) methyl]-3- (trifluoromethyl) phenyl]-benzeneacetamide
Certification
RUO
Target
ErbB3-binding protein 1, IKK
Type
Inhibitor
Stability
As indicated on product label or CoA when stored as recommended. Solutions in DMSO may be stored at -20°C for up to 3 months.
Purity
≥98% (HPLC)
Solubility
Soluble in DMSO (> 30 mg/mL) .
Molecular Formula
C 29 H 31 F 3 N 6 O 3
Molecular Weight
568.6
Shipping Conditions
Ambient Temperature
Storage Conditions
-20°C
Appearance
Off-white to beige solid.
Identity
Determined by NMR.

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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