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

C40H40F3N13O7S — CID 146293105

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

1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293105) has the molecular formula C40H40F3N13O7S and a molecular weight of 903.90 g/mol. Its IUPAC name is 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• PubChem CID: 146293105
• Molecular Formula: C40H40F3N13O7S
• Molecular Weight: 903.90 g/mol
• Exact Mass: 903.28
• IUPAC Name: 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C40H40F3N13O7S/c1-54(64(2,62)63)34-23(7-6-17-45-34)20-46-33-29(40(41,42)43)21-47-39(51-33)49-25-10-8-24(9-11-25)48-35(58)30-22-55(53-52-30)18-5-3-4-16-44-26-12-13-27-28(19-26)38(61)56(37(27)60)31-14-15-32(57)50-36(31)59/h6-13,17,19,21-22,31,44H,3-5,14-16,18,20H2,1-2H3,(H,48,58)(H,50,57,59)(H2,46,47,49,51)
• InChIKey: IWCNBBDCGMSZHV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 255.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.90
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293105) is 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is CN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

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

The InChIKey is IWCNBBDCGMSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N13O7S/c1-54(64(2,62)63)34-23(7-6-17-45-34)20-46-33-29(40(41,42)43)21-47-39(51-33)49-25-10-8-24(9-11-25)48-35(58)30-22-55(53-52-30)18-5-3-4-16-44-26-12-13-27-28(19-26)38(61)56(37(27)60)31-14-15-32(57)50-36(31)59/h6-13,17,19,21-22,31,44H,3-5,14-16,18,20H2,1-2H3,(H,48,58)(H,50,57,59)(H2,46,47,49,51).

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

1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide has a molecular weight of 903.90 g/mol, XLogP of 4.17, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 146293105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).