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TBK1 ligand 2

CAT: 0931-T212103-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212103-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2052306-16-6
Target
IκB/IKK, Ligands for Target Protein for PROTAC
Related Pathways
PROTAC, NF-κB
Bioactivity
TBK1ligand 2 (Compound 1b) serves as a TBK1 inhibitor and is utilized in the synthesis of PROTACTBK1degrader-2.
Smiles
O=C(N(C)CCCNC1=NC(=NC=C1Br)NC2=CC=C(OCC)C=C2)C3CCC3
Molecular Formula
C21H28BrN5O2
Molecular Weight
462.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CAS Number2052306-16-6
PubChem CID145971034
IUPAC NameN-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
Molecular FormulaC21H28BrN5O2
Molecular Weight462.4
XLogP4.3
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity499
SMILES
CCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NCCCN(C)C(=O)C3CCC3)Br
InChI
InChI=1S/C21H28BrN5O2/c1-3-29-17-10-8-16(9-11-17)25-21-24-14-18(22)19(26-21)23-12-5-13-27(2)20(28)15-6-4-7-15/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKey
PVQVFVACJIWZEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CAS: 2052306-16-6
CID: 145971034
Formula: C21H28BrN5O2
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass461.14264
Monoisotopic Mass461.14264
Topological Polar Surface Area79.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity499
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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