1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

N-phenylureas

Organic compounds

Benzenoids

Benzene and substituted derivatives

N-phenylureas

Calculated Property

kind Value Source
logP 4 ALOGPS
logS -5.1 ALOGPS
Water Solubility 3.49e-03 g/l ALOGPS
logP 4.89 ChemAxon
IUPAC Name 3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea ChemAxon
Traditional IUPAC Name 3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea ChemAxon
Molecular Weight 464.487 ChemAxon
Monoisotopic Weight 464.070085127 ChemAxon
SMILES FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1 ChemAxon
Molecular Formula C19H15F3N6OS2 ChemAxon
InChI InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29) ChemAxon
InChIKey InChIKey=JJHXPDTVQKWKHA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 91.83 ChemAxon
Refractivity 116.11 ChemAxon
Polarizability 43.76 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.17 ChemAxon
pKa (strongest basic) 3.86 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Aurora kinase A : in Human