(1r,4r)-4-{[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase ID: 313165
• Molecular Formular: C24H36N6O2
• Molecular Mass: 440.58164
• Monoisotopic Mass: 440.28997442
• SMILES: n1c(ncc(c1N[C@@H]1CC[C@H](CC1)O)c1ccc(cn1)CN1CCOCC1)NCCCC
• Canonical SMILES: CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C24H36N6O2/c1-2-3-10-25-24-27-16-21(23(29-24)28-19-5-7-20(31)8-6-19)22-9-4-18(15-26-22)17-30-11-13-32-14-12-30/h4,9,15-16,19-20,31H,2-3,5-8,10-14,17H2,1H3,(H2,25,27,28,29)/t19-,20-
• InChIKey: HSYSSKFCQHXOBP-MXVIHJGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino}cyclohexan-1-ol
• Synonyms: UNC2250

Database IDs

• CAS Number: 1493694-70-4

CALCULATED PROPERTIES

• Acid pKa: 15.1502695
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.4924794
• LogD (pH = 7.4): 2.4247541
• Log P: 2.5432858
• Molar Refractivity: 130.1512 cm^3
• Polarizability: 49.86729 Å^3
• Polar Surface Area: 95.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base