tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C56H64BClN8O10S2 — CID 158802458

About tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 158802458) has the molecular formula C56H64BClN8O10S2 and a molecular weight of 1119.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 158802458
• Molecular Formula: C56H64BClN8O10S2
• Molecular Weight: 1119.57 g/mol
• Exact Mass: 1118.40
• IUPAC Name: tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1
• InChI: InChI=1S/C25H26N4O4S.C18H28BNO4.C13H10ClN3O2S/c1-17-5-11-20(12-6-17)34(31,32)29-14-13-21-22(27-16-28-23(21)29)19-9-7-18(8-10-19)15-26-24(30)33-25(2,3)4;1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h5-14,16H,15H2,1-4H3,(H,26,30);8-11H,12H2,1-7H3,(H,20,21);2-8H,1H3
• InChIKey: ITQUUYJEBUPXKK-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 224.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.57
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
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 tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 158802458) is tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.

What is the InChIKey of tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The InChIKey is ITQUUYJEBUPXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.C18H28BNO4.C13H10ClN3O2S/c1-17-5-11-20(12-6-17)34(31,32)29-14-13-21-22(27-16-28-23(21)29)19-9-7-18(8-10-19)15-26-24(30)33-25(2,3)4;1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h5-14,16H,15H2,1-4H3,(H,26,30);8-11H,12H2,1-7H3,(H,20,21);2-8H,1H3.

What are the key properties of tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 1119.57 g/mol, XLogP of 10.31, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158802458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).