7-(benzenesulfonyl)-4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 65556
• Molecular Formular: C18H19BClN3O4S
• Molecular Mass: 419.69016
• Monoisotopic Mass: 419.08778518
• SMILES: n1cnc2c(c1Cl)cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H19BClN3O4S/c1-17(2)18(3,4)27-19(26-17)14-10-13-15(20)21-11-22-16(13)23(14)28(24,25)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: ZKQYIEUZLLKOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzenesulfonyl)-4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-(benzenesulfonyl)-4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD20487112
• PubChem SID: 162031295
• PubChem CID: 71299077

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.363576
• LogD (pH = 7.4): 4.367845
• Log P: 4.3679
• Molar Refractivity: 101.5562 cm^3
• Polarizability: 42.46689 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false