N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C47H57N9O7S — CID 177126578

About N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 177126578) has the molecular formula C47H57N9O7S and a molecular weight of 892.10 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 177126578
• Molecular Formula: C47H57N9O7S
• Molecular Weight: 892.10 g/mol
• Exact Mass: 891.41
• IUPAC Name: N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• SMILES: CN(CCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCN(C)c1ccc(Nc2ncc3ccc(-c4cccc(NS(C)(=O)=O)c4)n3n2)cc1
• InChI: InChI=1S/C47H57N9O7S/c1-53(27-11-9-7-5-4-6-8-10-12-30-63-41-18-14-17-38-43(41)46(60)55(45(38)59)40-25-26-42(57)50-44(40)58)28-29-54(2)36-21-19-34(20-22-36)49-47-48-32-37-23-24-39(56(37)51-47)33-15-13-16-35(31-33)52-64(3,61)62/h13-24,31-32,40,52H,4-12,25-30H2,1-3H3,(H,49,51)(H,50,57,58)
• InChIKey: IWCCDVXIJRNLBL-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 187.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.10
LogP ≤ 5	6.87
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-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 177126578) is N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CN(CCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCN(C)c1ccc(Nc2ncc3ccc(-c4cccc(NS(C)(=O)=O)c4)n3n2)cc1.

What is the InChIKey of N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The InChIKey is IWCCDVXIJRNLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N9O7S/c1-53(27-11-9-7-5-4-6-8-10-12-30-63-41-18-14-17-38-43(41)46(60)55(45(38)59)40-25-26-42(57)50-44(40)58)28-29-54(2)36-21-19-34(20-22-36)49-47-48-32-37-23-24-39(56(37)51-47)33-15-13-16-35(31-33)52-64(3,61)62/h13-24,31-32,40,52H,4-12,25-30H2,1-3H3,(H,49,51)(H,50,57,58).

What are the key properties of N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 892.10 g/mol, XLogP of 6.87, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl-methylamino]ethyl-methylamino]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 177126578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).