3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea

• ChemBase ID: 312960
• Molecular Formular: C24H32N6O3
• Molecular Mass: 452.54928
• Monoisotopic Mass: 452.25358891
• SMILES: N(C(=O)Nc1ccc(cc1)c1nc2c(c(n1)N1[C@H](COCC1)C)CCN(C2)C1COC1)CC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1
• InChI: InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1
• InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea
• IUPAC Traditional name: 3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea
• Synonyms: RG7603; GDC-0349

Database IDs

• CAS Number: 1207360-89-1

CALCULATED PROPERTIES

• Acid pKa: 13.050128
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.69534
• LogD (pH = 7.4): 2.8779302
• Log P: 2.8808339
• Molar Refractivity: 139.6286 cm^3
• Polarizability: 48.711514 Å^3
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: mTOR

Product Information

• Salt Data: Free Base