2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid

C36H47F2N7O6S — CID 135147209

About 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid

2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid (PubChem CID 135147209) has the molecular formula C36H47F2N7O6S and a molecular weight of 743.88 g/mol. Its IUPAC name is 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
• PubChem CID: 135147209
• Molecular Formula: C36H47F2N7O6S
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.33
• IUPAC Name: 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOCCOC(C(=O)O)C(C)(C)C)CC4)ccc32)c1F
• InChI: InChI=1S/C36H47F2N7O6S/c1-6-19-52(48,49)42-28-8-7-27(37)33(31(28)38)45-22-26(24-20-39-23-40-21-24)32-29(45)9-10-30(41-32)43(5)25-11-13-44(14-12-25)15-16-50-17-18-51-34(35(46)47)36(2,3)4/h7-10,20-23,25,34,42H,6,11-19H2,1-5H3,(H,46,47)
• InChIKey: LZQCQKHSRARLAU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 152.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid (CID 135147209) is 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOCCOC(C(=O)O)C(C)(C)C)CC4)ccc32)c1F.

What is the InChIKey of 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid?

The InChIKey is LZQCQKHSRARLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N7O6S/c1-6-19-52(48,49)42-28-8-7-27(37)33(31(28)38)45-22-26(24-20-39-23-40-21-24)32-29(45)9-10-30(41-32)43(5)25-11-13-44(14-12-25)15-16-50-17-18-51-34(35(46)47)36(2,3)4/h7-10,20-23,25,34,42H,6,11-19H2,1-5H3,(H,46,47).

What are the key properties of 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid?

2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid has a molecular weight of 743.88 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135147209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).