1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(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

• ChemBase ID: 5424
• Molecular Formular: C18H17F3N10O2S
• Molecular Mass: 494.4535896
• Monoisotopic Mass: 494.12087549
• SMILES: [nH]1nc(Nc2cc(NCCc3c[nH]/c(=N/C(=O)Nc4c(C(F)(F)F)oc(c4)C)/s3)ncn2)nc1
• Canonical SMILES: O=C(/N=c\1/[nH]cc(s1)CCNc1ncnc(c1)Nc1n[nH]cn1)Nc1cc(oc1C(F)(F)F)C
• 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)
• InChIKey: KNTGXMNWVXZIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(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
• IUPAC Traditional name: 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)-3H-1,3-thiazol-2-ylidene]urea
• Synonyms: 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

Database IDs

• PubChem SID: 99444260; 160968852
• PubChem CID: 24875313

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3066993
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.9906589
• LogD (pH = 7.4): 1.9783248
• Log P: 2.1733704
• Molar Refractivity: 123.7109 cm^3
• Polarizability: 42.22259 Å^3
• Polar Surface Area: 158.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.17
• LOG S: -3.39
• Solubility (Water): 2.01e-01 g/l

DETAILS

DrugBank - DB07789

Drug information: experimental