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TH-588

CAT: 1410-M12322-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M12322-01Size:2 mg
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Description
A potent and selective inhibitor of MTH1 protein with IC50 of 5 nM.
CAS Number
1609960-31-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
295.1672
Molecular Formula
C13H12Cl2N4
Notes
Research use only, not for human use.
Receptor
MTH1

Chemical Information

N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine
CAS Number1609960-31-7
PubChem CID73389731
IUPAC Name4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
Molecular FormulaC13H12Cl2N4
Molecular Weight295.16
XLogP3.6
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity313
SMILES
C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N
InChI
InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
InChIKey
PNMYJIOQIAEYQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine
CAS: 1609960-31-7
CID: 73389731
Formula: C13H12Cl2N4
MW: 295.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.16
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass294.0439018
Monoisotopic Mass294.0439018
Topological Polar Surface Area63.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity313
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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