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

C64H64BBrF2N16O2 — CID 157315650

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

8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (PubChem CID 157315650) has the molecular formula C64H64BBrF2N16O2 and a molecular weight of 1220.05 g/mol. Its IUPAC name is 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• PubChem CID: 157315650
• Molecular Formula: C64H64BBrF2N16O2
• Molecular Weight: 1220.05 g/mol
• Exact Mass: 1218.48
• IUPAC Name: 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• SMILES: OB(O)c1cncnc1.[2H][C@@](Cc1cc(-c2cncnc2)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)c1cn(C2CC2)nn1
• InChI: InChI=1S/C32H31FN8.C28H28BrFN6.C4H5BN2O2/c1-32(2,3)18-38-30-22(13-34)16-37-31-27(23-14-35-19-36-15-23)11-20(12-28(30)31)10-26(21-4-6-24(33)7-5-21)29-17-41(40-39-29)25-8-9-25;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/h4-7,11-12,14-17,19,25-26H,8-10,18H2,1-3H3,(H,37,38);4-7,11-12,14-15,21-22H,8-10,16H2,1-3H3,(H,32,33);1-3,8-9H/t26-;22-;/m11./s1/i26D;22D
• InChIKey: BDODXWQKQHDDMR-DFFSLROJSA-N
• XLogP: 11.39
• TPSA: 250.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.05
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	4
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 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The IUPAC name of 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (CID 157315650) is 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

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

The canonical SMILES for 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is OB(O)c1cncnc1.[2H][C@@](Cc1cc(-c2cncnc2)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)c1cn(C2CC2)nn1.

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

The InChIKey is BDODXWQKQHDDMR-DFFSLROJSA-N. The full InChI is InChI=1S/C32H31FN8.C28H28BrFN6.C4H5BN2O2/c1-32(2,3)18-38-30-22(13-34)16-37-31-27(23-14-35-19-36-15-23)11-20(12-28(30)31)10-26(21-4-6-24(33)7-5-21)29-17-41(40-39-29)25-8-9-25;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/h4-7,11-12,14-17,19,25-26H,8-10,18H2,1-3H3,(H,37,38);4-7,11-12,14-15,21-22H,8-10,16H2,1-3H3,(H,32,33);1-3,8-9H/t26-;22-;/m11./s1/i26D;22D;.

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

8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid has a molecular weight of 1220.05 g/mol, XLogP of 11.39, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 157315650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).