3-{2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl}-N-methylbenzamide

• ChemBase ID: 312731
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: c1c(nc2c(c1)c(nc(n2)N1[C@H](COCC1)C)N1[C@H](COCC1)C)c1cc(ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
• InChI: InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
• InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl}-N-methylbenzamide
• IUPAC Traditional name: 3-{2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl}-N-methylbenzamide
• Synonyms: AZD2014

Database IDs

• CAS Number: 1009298-59-2

CALCULATED PROPERTIES

• Acid pKa: 14.843255
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.5251305
• LogD (pH = 7.4): 3.5252655
• Log P: 3.5252671
• Molar Refractivity: 133.059 cm^3
• Polarizability: 50.720764 Å^3
• Polar Surface Area: 92.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: mTOR

Product Information

• Salt Data: Free Base