5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

• ChemBase ID: 4931
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1nc(c(c(n1)N)c1ccc(cc1)N(C)C)C#Cc1cnc(cc1)N1CCOCC1
• Canonical SMILES: CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
• InChIKey: AINVOEOJEKKMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
• IUPAC Traditional name: 5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
• Synonyms: 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

Database IDs

• PubChem SID: 160968363; 99443751
• PubChem CID: 11987868

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2963517
• LogD (pH = 7.4): 3.343171
• Log P: 3.3437843
• Molar Refractivity: 116.4253 cm^3
• Polarizability: 45.1845 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.36
• Solubility (Water): 1.76e-02 g/l

DETAILS

DrugBank - DB07280

Drug information: experimental