4-chloro-7-cyclohexyl-2-(methylsulfanyl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 61548
• Molecular Formular: C13H18ClN3S
• Molecular Mass: 283.82012
• Monoisotopic Mass: 283.09099627
• SMILES: c12nc(nc(c1CCN2C1CCCCC1)Cl)SC
• Canonical SMILES: CSc1nc2N(CCc2c(n1)Cl)C1CCCCC1
• InChI: InChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
• InChIKey: MQNDLMBKYMITMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-cyclohexyl-2-(methylsulfanyl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-cyclohexyl-2-(methylsulfanyl)-5H,6H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-cyclohexyl-6,7-dihydro-2-(methylthio)-(5H)-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD00202983
• PubChem SID: 162027289
• PubChem CID: 4653747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.72154
• LogD (pH = 7.4): 4.722607
• Log P: 4.722621
• Molar Refractivity: 80.3592 cm^3
• Polarizability: 29.734732 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false