2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide

• ChemBase ID: 312817
• Molecular Formular: C23H28N8O4
• Molecular Mass: 480.51962
• Monoisotopic Mass: 480.22335142
• SMILES: C(=O)(Nc1nc2c(c3=NCCn13)ccc(c2OC)OCCCN1CCOCC1)c1cnc(nc1)N
• Canonical SMILES: COc1c(OCCCN2CCOCC2)ccc2c1nc(NC(=O)c1cnc(nc1)N)n1c2=NCC1
• InChI: InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
• InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide
• Synonyms: BAY80-6946

Database IDs

• CAS Number: 1032568-63-0

CALCULATED PROPERTIES

• Acid pKa: 10.154568
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -1.1241426
• LogD (pH = 7.4): 0.20318228
• Log P: 0.31924406
• Molar Refractivity: 132.7786 cm^3
• Polarizability: 48.24124 Å^3
• Polar Surface Area: 139.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base