6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 312690
• Molecular Formular: C22H19Cl3N8
• Molecular Mass: 501.79886
• Monoisotopic Mass: 500.07982569
• SMILES: c1(ncc(c(n1)c1ccc(cc1Cl)Cl)c1[nH]cc(n1)C)NCCNc1ncc(cc1)C#N.Cl
• Canonical SMILES: N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1[nH]cc(n1)C.Cl
• InChI: InChI=1S/C22H18Cl2N8.ClH/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19;/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32);1H
• InChIKey: SCQDMKUZHIGAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile hydrochloride
• Synonyms: CHIR-99021 (CT99021) HCl

Database IDs

• CAS Number: 252917-06-9(freebase)

CALCULATED PROPERTIES

• Acid pKa: 13.594071
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.5425742
• LogD (pH = 7.4): 3.9773595
• Log P: 3.9875154
• Molar Refractivity: 138.0448 cm^3
• Polarizability: 48.580708 Å^3
• Polar Surface Area: 115.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Akt; mTOR; PI3K

Product Information

• Salt Data: HCl