3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid

C54H48BBrCl2N12O8S2 — CID 157165686

About 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid (PubChem CID 157165686) has the molecular formula C54H48BBrCl2N12O8S2 and a molecular weight of 1218.81 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid
• PubChem CID: 157165686
• Molecular Formula: C54H48BBrCl2N12O8S2
• Molecular Weight: 1218.81 g/mol
• Exact Mass: 1216.18
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid
• SMILES: C[C@H](Nc1nc(N)ncc1-c1cccc(S(N)(=O)=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.NS(=O)(=O)c1cccc(B(O)O)c1
• InChI: InChI=1S/C27H23ClN6O3S.C21H17BrClN5O.C6H8BNO4S/c1-16(32-25-21(15-31-27(29)33-25)17-7-5-11-20(13-17)38(30,36)37)23-14-18-8-6-12-22(28)24(18)26(35)34(23)19-9-3-2-4-10-19;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;8-13(11,12)6-3-1-2-5(4-6)7(9)10/h2-16H,1H3,(H2,30,36,37)(H3,29,31,32,33);2-12H,1H3,(H3,24,25,26,27);1-4,9-10H,(H2,8,11,12)/t16-;12-;/m00./s1
• InChIKey: AMWOAGGHFSOODK-DLCSEWCFSA-N
• XLogP: 7.47
• TPSA: 332.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.81
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid (CID 157165686) is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid is C[C@H](Nc1nc(N)ncc1-c1cccc(S(N)(=O)=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.NS(=O)(=O)c1cccc(B(O)O)c1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid?

The InChIKey is AMWOAGGHFSOODK-DLCSEWCFSA-N. The full InChI is InChI=1S/C27H23ClN6O3S.C21H17BrClN5O.C6H8BNO4S/c1-16(32-25-21(15-31-27(29)33-25)17-7-5-11-20(13-17)38(30,36)37)23-14-18-8-6-12-22(28)24(18)26(35)34(23)19-9-3-2-4-10-19;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;8-13(11,12)6-3-1-2-5(4-6)7(9)10/h2-16H,1H3,(H2,30,36,37)(H3,29,31,32,33);2-12H,1H3,(H3,24,25,26,27);1-4,9-10H,(H2,8,11,12)/t16-;12-;/m00./s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid?

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid has a molecular weight of 1218.81 g/mol, XLogP of 7.47, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 157165686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).