2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.

Thiazolecarboxamides

Organic compounds

Organoheterocyclic compounds

Azoles

Thiazoles

Calculated Property

kind Value Source
logP 3.11 ALOGPS
logS -5 ALOGPS
Water Solubility 3.70e-03 g/l ALOGPS
logP 3.33 ChemAxon
IUPAC Name 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide ChemAxon
Traditional IUPAC Name 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide ChemAxon
Molecular Weight 397.494 ChemAxon
Monoisotopic Weight 397.157245695 ChemAxon
SMILES [H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1 ChemAxon
Molecular Formula C20H23N5O2S ChemAxon
InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1 ChemAxon
InChIKey InChIKey=PEGXADGTBNRSGV-ZDUSSCGKSA-N ChemAxon
Polar Surface Area (PSA) 100.03 ChemAxon
Refractivity 120.24 ChemAxon
Polarizability 43.45 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 13.12 ChemAxon
pKa (strongest basic) 0.86 ChemAxon
Physiological Charge 0 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

  • Tyrosine-protein kinase SYK : in Human