8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid

C61H63BBr2F2N14O2S — CID 157223842

About 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid

8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (PubChem CID 157223842) has the molecular formula C61H63BBr2F2N14O2S and a molecular weight of 1266.97 g/mol. Its IUPAC name is 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• PubChem CID: 157223842
• Molecular Formula: C61H63BBr2F2N14O2S
• Molecular Weight: 1266.97 g/mol
• Exact Mass: 1264.35
• IUPAC Name: 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• SMILES: OB(O)c1cncnc1.[2H][C@@](Cc1cc(Br)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.[2H][C@@](Cc1cc(Br)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1nnn(C2CC2)c1SC
• InChI: InChI=1S/C29H30BrFN6S.C28H28BrFN6.C4H5BN2O2/c1-29(2,3)16-34-25-19(14-32)15-33-26-23(25)12-17(13-24(26)30)11-22(18-5-7-20(31)8-6-18)27-28(38-4)37(36-35-27)21-9-10-21;1-28(2,3)16-33-26-19(13-31)14-32-27-23(26)11-17(12-24(27)29)10-22(18-4-6-20(30)7-5-18)25-15-36(35-34-25)21-8-9-21;8-5(9)4-1-6-3-7-2-4/h5-8,12-13,15,21-22H,9-11,16H2,1-4H3,(H,33,34);4-7,11-12,14-15,21-22H,8-10,16H2,1-3H3,(H,32,33);1-3,8-9H/t2*22-;/m11./s1/i2*22D
• InChIKey: ATHRIPGADKSDKK-SVYSXLDISA-N
• XLogP: 12.41
• TPSA: 225.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.97
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The IUPAC name of 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (CID 157223842) is 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

What is the SMILES notation for 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The canonical SMILES for 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is OB(O)c1cncnc1.[2H][C@@](Cc1cc(Br)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.[2H][C@@](Cc1cc(Br)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1nnn(C2CC2)c1SC.

What is the InChIKey of 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The InChIKey is ATHRIPGADKSDKK-SVYSXLDISA-N. The full InChI is InChI=1S/C29H30BrFN6S.C28H28BrFN6.C4H5BN2O2/c1-29(2,3)16-34-25-19(14-32)15-33-26-23(25)12-17(13-24(26)30)11-22(18-5-7-20(31)8-6-18)27-28(38-4)37(36-35-27)21-9-10-21;1-28(2,3)16-33-26-19(13-31)14-32-27-23(26)11-17(12-24(27)29)10-22(18-4-6-20(30)7-5-18)25-15-36(35-34-25)21-8-9-21;8-5(9)4-1-6-3-7-2-4/h5-8,12-13,15,21-22H,9-11,16H2,1-4H3,(H,33,34);4-7,11-12,14-15,21-22H,8-10,16H2,1-3H3,(H,32,33);1-3,8-9H/t2*22-;/m11./s1/i2*22D;.

What are the key properties of 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid has a molecular weight of 1266.97 g/mol, XLogP of 12.41, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-[(2R)-2-(1-cyclopropyl-5-methylsulfanyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 157223842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).