(2S)-N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 313137
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1cc(ccc1NC(=O)[C@@H]1CCCN1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1
• InChIKey: ISOCDPQFIXDIMS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: XL019

Database IDs

• CAS Number: 945755-56-6

CALCULATED PROPERTIES

• Acid pKa: 13.085411
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.28731826
• LogD (pH = 7.4): 1.4151886
• Log P: 3.454981
• Molar Refractivity: 129.7054 cm^3
• Polarizability: 49.891068 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: JAK

Product Information

• Salt Data: Free Base