4-[4-(1-methanesulfonylcyclopropyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole

• ChemBase ID: 313161
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c1c(nc(nc1N1[C@@H](COCC1)C)c1cccc2c1cc[nH]2)C1(S(=O)(=O)C)CC1
• Canonical SMILES: C[C@@H]1COCCN1c1cc(nc(n1)c1cccc2c1cc[nH]2)C1(CC1)S(=O)(=O)C
• InChI: InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
• InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-methanesulfonylcyclopropyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole
• IUPAC Traditional name: 4-[4-(1-methanesulfonylcyclopropyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole
• Synonyms: AZ20

Database IDs

• CAS Number: 1233339-22-4

CALCULATED PROPERTIES

• Acid pKa: 16.007545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0224223
• LogD (pH = 7.4): 3.022885
• Log P: 3.022891
• Molar Refractivity: 123.0227 cm^3
• Polarizability: 45.131187 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ATM; ATR

Product Information

• Salt Data: Free Base