6-amino-N-{3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 312711
• Molecular Formular: C25H21N7O3
• Molecular Mass: 467.47934
• Monoisotopic Mass: 467.17058757
• SMILES: c1c(ccc(n1)N)C(=O)Nc1cc(ccc1)c1nc2c(c(n1)N1CCOCC1)oc1c2cccn1
• Canonical SMILES: Nc1ccc(cn1)C(=O)Nc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
• InChI: InChI=1S/C25H21N7O3/c26-19-7-6-16(14-28-19)24(33)29-17-4-1-3-15(13-17)22-30-20-18-5-2-8-27-25(18)35-21(20)23(31-22)32-9-11-34-12-10-32/h1-8,13-14H,9-12H2,(H2,26,28)(H,29,33)
• InChIKey: YBPIBGNBHHGLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-{3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-{3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl}pyridine-3-carboxamide
• Synonyms: YM201636

Database IDs

• CAS Number: 371942-69-7

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.011671
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.322304
• LogD (pH = 7.4): 3.481217
• Log P: 3.483697
• Molar Refractivity: 142.933 cm^3
• Polarizability: 50.482155 Å^3
• Polar Surface Area: 132.29 Å^2

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base