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CHIR-98014

CAT: 0127-BUP10548-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10548-01Size:5 mg
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CAS Number
252935-94-7
Synonyms
CHIR 98014, CT98014, CHIR98014
Purity
=95%
Smiles
ClC1=C(C=2C(=CN=C(NCCNC=3N=C(N)C(N(=O)=O)=CC3)N2)N4C=CN=C4)C=CC(Cl)=C1

Chemical Information

6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

CHIR-98014 is a member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). It has a role as a Wnt signalling activator, a tau aggregation inhibitor, a hypoglycemic agent, an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a dichlorobenzene, a member of imidazoles, a C-nitro compound, an aminopyrimidine, a secondary amino compound and a diaminopyridine.

CAS Number252935-94-7
PubChem CID53396311
IUPAC Name6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
Molecular FormulaC20H17Cl2N9O2
Molecular Weight486.3
XLogP4.2
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity645
SMILES
C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2N3C=CN=C3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N
InChI
InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)
InChIKey
MDZCSIDIPDZWKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CAS: 252935-94-7
CID: 53396311
Formula: C20H17Cl2N9O2
MW: 486.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.3
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass485.0882262
Monoisotopic Mass485.0882262
Topological Polar Surface Area152 Ų
Heavy Atom Count33
Formal Charge0
Complexity645
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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