N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C40H41N9O7S — CID 177126596

About N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 177126596) has the molecular formula C40H41N9O7S and a molecular weight of 791.89 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 177126596
• Molecular Formula: C40H41N9O7S
• Molecular Weight: 791.89 g/mol
• Exact Mass: 791.28
• IUPAC Name: N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCN(CCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)c1
• InChI: InChI=1S/C40H41N9O7S/c1-57(54,55)45-28-7-4-6-26(24-28)32-15-14-30-25-41-40(44-49(30)32)42-27-10-12-29(13-11-27)47-21-19-46(20-22-47)18-2-3-23-56-34-9-5-8-31-36(34)39(53)48(38(31)52)33-16-17-35(50)43-37(33)51/h4-15,24-25,33,45H,2-3,16-23H2,1H3,(H,42,44)(H,43,50,51)
• InChIKey: SEIJTITXWVWPBY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 187.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 177126596) is N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCN(CCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)c1.

What is the InChIKey of N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The InChIKey is SEIJTITXWVWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N9O7S/c1-57(54,55)45-28-7-4-6-26(24-28)32-15-14-30-25-41-40(44-49(30)32)42-27-10-12-29(13-11-27)47-21-19-46(20-22-47)18-2-3-23-56-34-9-5-8-31-36(34)39(53)48(38(31)52)33-16-17-35(50)43-37(33)51/h4-15,24-25,33,45H,2-3,16-23H2,1H3,(H,42,44)(H,43,50,51).

What are the key properties of N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 791.89 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 177126596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).