3-[3-({[(2R,3S,4R,5R)-5-{4-amino-5-bromo-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: 313066
• Molecular Formular: C28H40BrN7O4
• Molecular Mass: 618.5657
• Monoisotopic Mass: 617.2325148
• SMILES: c1(ccc(cc1)NC(=O)NCCCN(C(C)C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n1c2c(c(c1)Br)c(ncn2)N)O)O)C(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)n1cc(c2c1ncnc2N)Br
• InChI: InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
• InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(2R,3S,4R,5R)-5-{4-amino-5-bromo-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-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(isopropyl)amino)propyl]-1-(4-tert-butylphenyl)urea
• Synonyms: SGC 0946

CALCULATED PROPERTIES

• Acid pKa: 12.45261
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.5057944
• LogD (pH = 7.4): 2.198017
• Log P: 3.507
• Molar Refractivity: 159.9453 cm^3
• Polarizability: 61.051228 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