N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide

• ChemBase ID: 3516
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: c1cncc(c1)c1nc(ncc1)Nc1cc(ccc1C)NC(=O)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
• InChIKey: YWQVBESSYLICRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
• Synonyms: N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

Database IDs

• PubChem SID: 46505112; 160966955
• PubChem CID: 4327

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3454108
• LogD (pH = 7.4): 3.371137
• Log P: 3.3714843
• Molar Refractivity: 112.1796 cm^3
• Polarizability: 42.80961 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -4.64
• Solubility (Water): 8.73e-03 g/l

DETAILS

DrugBank - DB03878

Drug information: experimental