4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide

C53H63F2N11O11S — CID 146161302

About 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide

4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide (PubChem CID 146161302) has the molecular formula C53H63F2N11O11S and a molecular weight of 1100.22 g/mol. Its IUPAC name is 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
• PubChem CID: 146161302
• Molecular Formula: C53H63F2N11O11S
• Molecular Weight: 1100.22 g/mol
• Exact Mass: 1099.44
• IUPAC Name: 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
• InChI: InChI=1S/C53H63F2N11O11S/c1-3-29-78(73,74)62-40-10-9-38(54)50(48(40)55)65-32-37(34-30-56-33-57-31-34)49-41(65)11-13-43(60-49)63(2)35-17-21-64(22-18-35)46(69)16-15-44(67)59-20-6-24-76-26-28-77-27-25-75-23-5-19-58-39-8-4-7-36-47(39)53(72)66(52(36)71)42-12-14-45(68)61-51(42)70/h4,7-11,13,30-33,35,42,58,62H,3,5-6,12,14-29H2,1-2H3,(H,59,67)(H,61,68,70)
• InChIKey: GVOFKFUVWFBDKE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 265.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.22
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?

The IUPAC name of 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide (CID 146161302) is 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide.

What is the SMILES notation for 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?

The canonical SMILES for 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F.

What is the InChIKey of 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?

The InChIKey is GVOFKFUVWFBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63F2N11O11S/c1-3-29-78(73,74)62-40-10-9-38(54)50(48(40)55)65-32-37(34-30-56-33-57-31-34)49-41(65)11-13-43(60-49)63(2)35-17-21-64(22-18-35)46(69)16-15-44(67)59-20-6-24-76-26-28-77-27-25-75-23-5-19-58-39-8-4-7-36-47(39)53(72)66(52(36)71)42-12-14-45(68)61-51(42)70/h4,7-11,13,30-33,35,42,58,62H,3,5-6,12,14-29H2,1-2H3,(H,59,67)(H,61,68,70).

What are the key properties of 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?

4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide has a molecular weight of 1100.22 g/mol, XLogP of 4.58, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide is sourced from PubChem (CID 146161302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).