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

C48H51F3N10O6S — CID 169257552

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

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 169257552) has the molecular formula C48H51F3N10O6S and a molecular weight of 953.06 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
• PubChem CID: 169257552
• Molecular Formula: C48H51F3N10O6S
• Molecular Weight: 953.06 g/mol
• Exact Mass: 952.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(CC6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C48H51F3N10O6S/c1-26(2)60-27(3)53-44-37(50)18-29(19-41(44)60)43-38(51)22-52-48(56-43)54-30-4-6-32(7-5-30)68(66,67)33-12-14-57(15-13-33)23-28-10-16-58(17-11-28)31-24-59(25-31)40-21-35-34(20-36(40)49)46(64)61(47(35)65)39-8-9-42(62)55-45(39)63/h4-7,18-22,26,28,31,33,39H,8-17,23-25H2,1-3H3,(H,52,54,56)(H,55,62,63)
• InChIKey: VQCUCSKCWBDMKW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 183.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.06
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (CID 169257552) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(CC6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)CC5)cc4)ncc3F)cc2n1C(C)C.

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

The InChIKey is VQCUCSKCWBDMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F3N10O6S/c1-26(2)60-27(3)53-44-37(50)18-29(19-41(44)60)43-38(51)22-52-48(56-43)54-30-4-6-32(7-5-30)68(66,67)33-12-14-57(15-13-33)23-28-10-16-58(17-11-28)31-24-59(25-31)40-21-35-34(20-36(40)49)46(64)61(47(35)65)39-8-9-42(62)55-45(39)63/h4-7,18-22,26,28,31,33,39H,8-17,23-25H2,1-3H3,(H,52,54,56)(H,55,62,63).

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

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 953.06 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 169257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).