6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine

• ChemBase ID: 6029
• Molecular Formular: C13H11ClN4OS
• Molecular Mass: 306.77064
• Monoisotopic Mass: 306.03420967
• SMILES: c1(nc(cc(n1)Cl)N)S[C@H](c1ncc2c(c1)cco2)C
• Canonical SMILES: Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C
• InChI: InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
• InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine
• Synonyms: 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE

Database IDs

• PubChem SID: 99444885; 160969454
• PubChem CID: 446309

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9455616
• LogD (pH = 7.4): 2.9512455
• Log P: 2.9513183
• Molar Refractivity: 81.7233 cm^3
• Polarizability: 31.456966 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.29
• LOG S: -3.54
• Solubility (Water): 8.89e-02 g/l

DETAILS

DrugBank - DB08414

Drug information: experimental