1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

C43H46F3N13O5S — CID 146293093

About 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293093) has the molecular formula C43H46F3N13O5S and a molecular weight of 913.99 g/mol. Its IUPAC name is 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• PubChem CID: 146293093
• Molecular Formula: C43H46F3N13O5S
• Molecular Weight: 913.99 g/mol
• Exact Mass: 913.34
• IUPAC Name: 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
• SMILES: CSN(C)c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C43H46F3N13O5S/c1-57(65-2)37-26(11-10-21-48-37)23-49-36-30(43(44,45)46)24-50-42(54-36)52-28-16-14-27(15-17-28)51-38(61)32-25-58(56-55-32)22-8-6-4-3-5-7-20-47-31-13-9-12-29-35(31)41(64)59(40(29)63)33-18-19-34(60)53-39(33)62/h9-17,21,24-25,33,47H,3-8,18-20,22-23H2,1-2H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54)
• InChIKey: OSJDPPKLTDZZFL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 221.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.99
LogP ≤ 5	6.66
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The IUPAC name of 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293093) is 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The canonical SMILES for 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is CSN(C)c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

The InChIKey is OSJDPPKLTDZZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N13O5S/c1-57(65-2)37-26(11-10-21-48-37)23-49-36-30(43(44,45)46)24-50-42(54-36)52-28-16-14-27(15-17-28)51-38(61)32-25-58(56-55-32)22-8-6-4-3-5-7-20-47-31-13-9-12-29-35(31)41(64)59(40(29)63)33-18-19-34(60)53-39(33)62/h9-17,21,24-25,33,47H,3-8,18-20,22-23H2,1-2H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54).

What are the key properties of 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?

1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide has a molecular weight of 913.99 g/mol, XLogP of 6.66, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 146293093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).