Purvalanol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

6-aminopurines

Organic compounds

Organoheterocyclic compounds

Imidazopyrimidines

Purines and purine derivatives

Calculated Property

kind Value Source
logP 3.62 ALOGPS
logS -3.8 ALOGPS
Water Solubility 6.62e-02 g/l ALOGPS
logP 2.57 ChemAxon
IUPAC Name 2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid ChemAxon
Traditional IUPAC Name purvalanol ChemAxon
Molecular Weight 432.904 ChemAxon
Monoisotopic Weight 432.167666403 ChemAxon
SMILES [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C ChemAxon
Molecular Formula C20H25ClN6O3 ChemAxon
InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 ChemAxon
InChIKey InChIKey=ZKDXRFMOHZVXSG-HNNXBMFYSA-N ChemAxon
Polar Surface Area (PSA) 125.19 ChemAxon
Refractivity 116.36 ChemAxon
Polarizability 45.38 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 3.54 ChemAxon
pKa (strongest basic) 4.46 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Cell division control protein 2 homolog : in Plasmodium falciparum (isolate K1 / Thailand)
  • Cyclin-dependent kinase 4 : in Human
  • Mitogen-activated protein kinase 1 : in Human
  • Mitogen-activated protein kinase 3 : in Human
  • Cyclin-dependent kinase 2 : in Human
  • SRSF protein kinase 2 : in Human