N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

• ChemBase ID: 4694
• Molecular Formular: C24H24N6O2
• Molecular Mass: 428.48636
• Monoisotopic Mass: 428.19607404
• SMILES: c1cc(C(=O)NCC(c2ccc3c(nc(nc3n2)N)N)(C)C)ccc1Oc1ccccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
• InChIKey: FDJWFDQRPKKBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
• IUPAC Traditional name: N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
• Synonyms: N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

Database IDs

• PubChem SID: 99443512; 160968126
• PubChem CID: 25023705

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8937435
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.847352
• LogD (pH = 7.4): 3.86413
• Log P: 3.8643482
• Molar Refractivity: 125.9579 cm^3
• Polarizability: 46.874187 Å^3
• Polar Surface Area: 129.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.87
• Solubility (Water): 5.79e-03 g/l

DETAILS

DrugBank - DB07041

Drug information: experimental