3-{[5-amino-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]methyl}-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 129825
• Molecular Formular: C27H36N6O3S
• Molecular Mass: 524.67814
• Monoisotopic Mass: 524.25696004
• SMILES: Nc1c(Cc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2ccc(OCCN3CCCC3)cc2)nc1
• Canonical SMILES: Nc1cnc(nc1Cc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C27H36N6O3S/c1-27(2,3)32-37(34,35)23-8-6-7-20(17-23)18-25-24(28)19-29-26(31-25)30-21-9-11-22(12-10-21)36-16-15-33-13-4-5-14-33/h6-12,17,19,32H,4-5,13-16,18,28H2,1-3H3,(H,29,30,31)
• InChIKey: LCHFHVGTPUCRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-amino-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]methyl}-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-{[5-amino-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]methyl}-N-tert-butylbenzenesulfonamide
• Synonyms: SAR302503; TG101348

Database IDs

• CAS Number: 936091-26-8
• PubChem SID: 162224112
• PubChem CID: 71308283
• Wikipedia Title: TG101348

CALCULATED PROPERTIES

• Acid pKa: 10.180732
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.24048777
• LogD (pH = 7.4): 1.8210024
• Log P: 3.2135787
• Molar Refractivity: 148.0518 cm^3
• Polarizability: 56.92759 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.247 ± 0.06 g/cm^3