1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

C40H41F3N14O9S — CID 146293053

About 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293053) has the molecular formula C40H41F3N14O9S and a molecular weight of 950.92 g/mol. Its IUPAC name is 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• PubChem CID: 146293053
• Molecular Formula: C40H41F3N14O9S
• Molecular Weight: 950.92 g/mol
• Exact Mass: 950.29
• IUPAC Name: 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• SMILES: CN(c1nccnc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C40H41F3N14O9S/c1-55(67(2,63)64)34-28(44-12-13-46-34)21-47-33-26(40(41,42)43)20-48-39(52-33)50-24-8-6-23(7-9-24)49-35(59)29-22-56(54-53-29)15-17-66-19-18-65-16-14-45-27-5-3-4-25-32(27)38(62)57(37(25)61)30-10-11-31(58)51-36(30)60/h3-9,12-13,20,22,30,45H,10-11,14-19,21H2,1-2H3,(H,49,59)(H,51,58,60)(H2,47,48,50,52)
• InChIKey: WSSLMXUFNPNQOC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 286.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.92
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293053) is 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is CN(c1nccnc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The InChIKey is WSSLMXUFNPNQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N14O9S/c1-55(67(2,63)64)34-28(44-12-13-46-34)21-47-33-26(40(41,42)43)20-48-39(52-33)50-24-8-6-23(7-9-24)49-35(59)29-22-56(54-53-29)15-17-66-19-18-65-16-14-45-27-5-3-4-25-32(27)38(62)57(37(25)61)30-10-11-31(58)51-36(30)60/h3-9,12-13,20,22,30,45H,10-11,14-19,21H2,1-2H3,(H,49,59)(H,51,58,60)(H2,47,48,50,52).

What are the key properties of 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide has a molecular weight of 950.92 g/mol, XLogP of 2.43, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 146293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).