1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]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 3.03 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.10e-02 g/l ALOGPS
logP 3.46 ChemAxon
IUPAC Name 3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea ChemAxon
Traditional IUPAC Name 3-{5-[2-({1-methylpyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea ChemAxon
Molecular Weight 462.451 ChemAxon
Monoisotopic Weight 462.119812511 ChemAxon
SMILES CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2 ChemAxon
Molecular Formula C19H17F3N8OS ChemAxon
InChI InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31) ChemAxon
InChIKey InChIKey=UOLCZAFAGDOUFX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 109.65 ChemAxon
Refractivity 128 ChemAxon
Polarizability 43.58 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.17 ChemAxon
pKa (strongest basic) 2.74 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