5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C46H60B3BrN6O10S2 — CID 157235422

About 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157235422) has the molecular formula C46H60B3BrN6O10S2 and a molecular weight of 1033.49 g/mol. Its IUPAC name is 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157235422
• Molecular Formula: C46H60B3BrN6O10S2
• Molecular Weight: 1033.49 g/mol
• Exact Mass: 1032.33
• IUPAC Name: 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(Br)c3cncnc32)cc1
• InChI: InChI=1S/C20H24BN3O4S.C14H12BrN3O2S.C12H24B2O4/c1-13-7-9-15(10-8-13)29(25,26)24-14(2)17(16-11-22-12-23-18(16)24)21-27-19(3,4)20(5,6)28-21;1-9-3-5-11(6-4-9)21(19,20)18-10(2)13(15)12-7-16-8-17-14(12)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3;3-8H,1-2H3;1-8H3
• InChIKey: AUORGGNEAZIRCR-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 185.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.49
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157235422) is 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(Br)c3cncnc32)cc1.

What is the InChIKey of 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is AUORGGNEAZIRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O4S.C14H12BrN3O2S.C12H24B2O4/c1-13-7-9-15(10-8-13)29(25,26)24-14(2)17(16-11-22-12-23-18(16)24)21-27-19(3,4)20(5,6)28-21;1-9-3-5-11(6-4-9)21(19,20)18-10(2)13(15)12-7-16-8-17-14(12)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3;3-8H,1-2H3;1-8H3.

What are the key properties of 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1033.49 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157235422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).