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

• ChemBase ID: 5013
• Molecular Formular: C19H17F3N8OS
• Molecular Mass: 462.4514896
• Monoisotopic Mass: 462.11981286
• SMILES: c1c2c(n(C)n1)c(ncn2)NCCc1cnc(s1)NC(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1ncc(s1)CCNc1ncnc2c1n(C)nc2)Nc1cccc(c1)C(F)(F)F
• 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)
• InChIKey: UOLCZAFAGDOUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• 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
• IUPAC Traditional name: 3-{5-[2-({1-methylpyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
• Synonyms: 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

Database IDs

• PubChem SID: 160968445; 99443833
• PubChem CID: 15602701

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16503
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4606707
• LogD (pH = 7.4): 3.460716
• Log P: 3.4614336
• Molar Refractivity: 128.001 cm^3
• Polarizability: 41.69665 Å^3
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.62
• Solubility (Water): 1.10e-02 g/l

DETAILS

DrugBank - DB07362

Drug information: experimental