2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione

C47H48F3N9O6S — CID 170377975

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione (PubChem CID 170377975) has the molecular formula C47H48F3N9O6S and a molecular weight of 924.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione
• PubChem CID: 170377975
• Molecular Formula: C47H48F3N9O6S
• Molecular Weight: 924.02 g/mol
• Exact Mass: 923.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(C6CC7(CCN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6)CC5)cc4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C47H48F3N9O6S/c1-25(2)58-26(3)52-42-35(49)18-27(19-39(42)58)41-36(50)24-51-46(55-41)53-28-4-6-30(7-5-28)66(64,65)31-10-14-56(15-11-31)29-22-47(23-29)12-16-57(17-13-47)38-21-33-32(20-34(38)48)44(62)59(45(33)63)37-8-9-40(60)54-43(37)61/h4-7,18-21,24-25,29,31,37H,8-17,22-23H2,1-3H3,(H,51,53,55)(H,54,60,61)
• InChIKey: FUQHQMBRMHLIQZ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.02
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione (CID 170377975) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(C6CC7(CCN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6)CC5)cc4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

The InChIKey is FUQHQMBRMHLIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F3N9O6S/c1-25(2)58-26(3)52-42-35(49)18-27(19-39(42)58)41-36(50)24-51-46(55-41)53-28-4-6-30(7-5-28)66(64,65)31-10-14-56(15-11-31)29-22-47(23-29)12-16-57(17-13-47)38-21-33-32(20-34(38)48)44(62)59(45(33)63)37-8-9-40(60)54-43(37)61/h4-7,18-21,24-25,29,31,37H,8-17,22-23H2,1-3H3,(H,51,53,55)(H,54,60,61).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione has a molecular weight of 924.02 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 170377975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).