4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C42H60B3ClF2N8O7S2 — CID 158307005

About 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 158307005) has the molecular formula C42H60B3ClF2N8O7S2 and a molecular weight of 959.01 g/mol. Its IUPAC name is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 158307005
• Molecular Formula: C42H60B3ClF2N8O7S2
• Molecular Weight: 959.01 g/mol
• Exact Mass: 958.40
• IUPAC Name: 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: CB1OB(C)OB(C)O1.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)nc1C.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl
• InChI: InChI=1S/C20H27FN4O2S.C19H24ClFN4O2S.C3H9B3O3/c1-13(2)18-12-24(16-6-7-17(21)19(10-16)28(5,26)27)8-9-25(18)20-22-11-14(3)15(4)23-20;1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19;1-4-7-5(2)9-6(3)8-4/h6-7,10-11,13,18H,8-9,12H2,1-5H3;5-6,9-10,12,16H,7-8,11H2,1-4H3;1-3H3/t;16-;/m.0./s1
• InChIKey: GNEYINQBZQBSAL-OWGVEZNLSA-N
• XLogP: 6.72
• TPSA: 160.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.01
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 158307005) is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)nc1C.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl.

What is the InChIKey of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is GNEYINQBZQBSAL-OWGVEZNLSA-N. The full InChI is InChI=1S/C20H27FN4O2S.C19H24ClFN4O2S.C3H9B3O3/c1-13(2)18-12-24(16-6-7-17(21)19(10-16)28(5,26)27)8-9-25(18)20-22-11-14(3)15(4)23-20;1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19;1-4-7-5(2)9-6(3)8-4/h6-7,10-11,13,18H,8-9,12H2,1-5H3;5-6,9-10,12,16H,7-8,11H2,1-4H3;1-3H3/t;16-;/m.0./s1.

What are the key properties of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 959.01 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4,5-dimethylpyrimidine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 158307005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).