2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione

C42H41F2N7O6 — CID 167567760

About 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione (PubChem CID 167567760) has the molecular formula C42H41F2N7O6 and a molecular weight of 777.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione
• PubChem CID: 167567760
• Molecular Formula: C42H41F2N7O6
• Molecular Weight: 777.83 g/mol
• Exact Mass: 777.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CC(=O)CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C42H41F2N7O6/c1-23(2)50-24(3)46-38-30(43)20-26(21-33(38)50)37-31(44)22-45-42(49-37)47-27-14-12-25(13-15-27)19-28(52)9-6-4-5-7-18-57-34-11-8-10-29-36(34)41(56)51(40(29)55)32-16-17-35(53)48-39(32)54/h8,10-15,20-23,32H,4-7,9,16-19H2,1-3H3,(H,45,47,49)(H,48,53,54)
• InChIKey: FMSYHBPYLITLRU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 165.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione (CID 167567760) is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CC(=O)CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione?

The InChIKey is FMSYHBPYLITLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N7O6/c1-23(2)50-24(3)46-38-30(43)20-26(21-33(38)50)37-31(44)22-45-42(49-37)47-27-14-12-25(13-15-27)19-28(52)9-6-4-5-7-18-57-34-11-8-10-29-36(34)41(56)51(40(29)55)32-16-17-35(53)48-39(32)54/h8,10-15,20-23,32H,4-7,9,16-19H2,1-3H3,(H,45,47,49)(H,48,53,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione has a molecular weight of 777.83 g/mol, XLogP of 6.95, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-7-oxooctoxy]isoindole-1,3-dione is sourced from PubChem (CID 167567760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).