1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Aminopyrimidines and derivatives

Organic compounds

Organoheterocyclic compounds

Diazines

Pyrimidines and pyrimidine derivatives

Calculated Property

kind Value Source
logP 3.17 ALOGPS
logS -3.4 ALOGPS
Water Solubility 2.01e-01 g/l ALOGPS
logP 2.17 ChemAxon
IUPAC Name 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea ChemAxon
Traditional IUPAC Name 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-3H-1,3-thiazol-2-ylidene]urea ChemAxon
Molecular Weight 494.454 ChemAxon
Monoisotopic Weight 494.120875143 ChemAxon
SMILES CC1=CC(NC(=O)N=C2NC=C(CCNC3=NC=NC(NC4=NNC=N4)=C3)S2)=C(O1)C(F)(F)F ChemAxon
Molecular Formula C18H17F3N10O2S ChemAxon
InChI InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31) ChemAxon
InChIKey InChIKey=KNTGXMNWVXZIMW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 158.04 ChemAxon
Refractivity 123.71 ChemAxon
Polarizability 45.79 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 8.4 ChemAxon
pKa (strongest basic) 5.57 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Serine/threonine-protein kinase PLK1 : in Human