3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea

• ChemBase ID: 312966
• Molecular Formular: C28H41N7O4
• Molecular Mass: 539.66964
• Monoisotopic Mass: 539.32200283
• SMILES: C(CNC(=O)Nc1ccc(cc1)C(C)(C)C)CN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n1c2c(cc1)c(ncn2)N)O)O)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
• InChI: InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
• InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea
• IUPAC Traditional name: 3-[3-({[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(isopropyl)amino)propyl]-1-(4-tert-butylphenyl)urea
• Synonyms: EPZ004777

Database IDs

• CAS Number: 1338466-77-5

CALCULATED PROPERTIES

• Acid pKa: 12.452648
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.7620218
• LogD (pH = 7.4): 1.2775482
• Log P: 2.7382472
• Molar Refractivity: 152.3225 cm^3
• Polarizability: 58.27138 Å^3
• Polar Surface Area: 150.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histone Methyltransferase

Product Information

• Salt Data: Free Base