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

C39H39F3N14O8S — CID 146293057

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

N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 146293057) has the molecular formula C39H39F3N14O8S and a molecular weight of 920.89 g/mol. Its IUPAC name is N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 146293057
• Molecular Formula: C39H39F3N14O8S
• Molecular Weight: 920.89 g/mol
• Exact Mass: 920.27
• IUPAC Name: N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CN(c1nccnc1CNc1nc(Nc2ccc(C(=O)NCc3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C39H39F3N14O8S/c1-54(65(2,62)63)33-28(43-12-13-45-33)20-46-32-26(39(40,41)42)19-48-38(51-32)49-23-8-6-22(7-9-23)34(58)47-18-24-21-55(53-52-24)15-17-64-16-14-44-27-5-3-4-25-31(27)37(61)56(36(25)60)29-10-11-30(57)50-35(29)59/h3-9,12-13,19,21,29,44H,10-11,14-18,20H2,1-2H3,(H,47,58)(H,50,57,59)(H2,46,48,49,51)
• InChIKey: ZCIGAWLQIQHALM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 277.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.89
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 146293057) is N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN(c1nccnc1CNc1nc(Nc2ccc(C(=O)NCc3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

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

The InChIKey is ZCIGAWLQIQHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N14O8S/c1-54(65(2,62)63)33-28(43-12-13-45-33)20-46-32-26(39(40,41)42)19-48-38(51-32)49-23-8-6-22(7-9-23)34(58)47-18-24-21-55(53-52-24)15-17-64-16-14-44-27-5-3-4-25-31(27)37(61)56(36(25)60)29-10-11-30(57)50-35(29)59/h3-9,12-13,19,21,29,44H,10-11,14-18,20H2,1-2H3,(H,47,58)(H,50,57,59)(H2,46,48,49,51).

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

N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 920.89 g/mol, XLogP of 2.09, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 146293057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).