tert-butyl 5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 163462
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1cnc2c(c1N)c(cn2C)c1cc2c(cc1)N(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)c1cn(c2c1c(N)ncn2)C)OC(C)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-8-7-13-9-12(5-6-15(13)25)14-10-24(4)18-16(14)17(21)22-11-23-18/h5-6,9-11H,7-8H2,1-4H3,(H2,21,22,23)
• InChIKey: DIFBBWRLEUMXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-{4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydroindole-1-carboxylate
• Synonyms: 5-(1-tert-Butyloxycarbonyl-2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 162257597
• PubChem CID: 71314440

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4006267
• LogD (pH = 7.4): 2.731936
• Log P: 2.9673083
• Molar Refractivity: 105.5259 cm^3
• Polarizability: 40.974243 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B693495

Intermediate in the synthesis of GSK PERK Inhibitor (G797800).