N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C41H45N9O8S — CID 168911872

About N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 168911872) has the molecular formula C41H45N9O8S and a molecular weight of 823.93 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 168911872
• Molecular Formula: C41H45N9O8S
• Molecular Weight: 823.93 g/mol
• Exact Mass: 823.31
• IUPAC Name: N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCN(CCOCCOc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc2ccc(-c3cccc(NS(C)(=O)=O)c3)n2n1
• InChI: InChI=1S/C41H45N9O8S/c1-56-36-25-29(11-13-32(36)44-41-43-26-30-12-14-33(50(30)45-41)27-6-3-7-28(24-27)46-59(2,54)55)48-18-16-47(17-19-48)20-21-57-22-23-58-35-10-4-8-31-37(35)40(53)49(39(31)52)34-9-5-15-42-38(34)51/h3-4,6-8,10-14,24-26,34,46H,5,9,15-23H2,1-2H3,(H,42,51)(H,44,45)
• InChIKey: HSLLEHDSQRSRSE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 189.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.93
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 168911872) is N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is COc1cc(N2CCN(CCOCCOc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc2ccc(-c3cccc(NS(C)(=O)=O)c3)n2n1.

What is the InChIKey of N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The InChIKey is HSLLEHDSQRSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N9O8S/c1-56-36-25-29(11-13-32(36)44-41-43-26-30-12-14-33(50(30)45-41)27-6-3-7-28(24-27)46-59(2,54)55)48-18-16-47(17-19-48)20-21-57-22-23-58-35-10-4-8-31-37(35)40(53)49(39(31)52)34-9-5-15-42-38(34)51/h3-4,6-8,10-14,24-26,34,46H,5,9,15-23H2,1-2H3,(H,42,51)(H,44,45).

What are the key properties of N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 823.93 g/mol, XLogP of 3.61, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 168911872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).