2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione

C₄₆H₅₀F₂N₁₀O₅S — CID 153351477

About 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione (PubChem CID 153351477) has the molecular formula C₄₆H₅₀F₂N₁₀O₅S and a molecular weight of 893.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
• PubChem CID: 153351477
• Molecular Formula: C₄₆H₅₀F₂N₁₀O₅S
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C46H50F2N10O5S/c1-27(2)57-28(3)51-42-32(47)22-30(23-35(42)57)41-33(48)25-50-46(54-41)52-37-15-13-29(24-49-37)26-55-17-19-56(20-18-55)39(60)12-7-5-4-6-8-21-64-36-11-9-10-31-40(36)45(63)58(44(31)62)34-14-16-38(59)53-43(34)61/h9-11,13,15,22-25,27,34H,4-8,12,14,16-21,26H2,1-3H3,(H,53,59,61)(H,49,50,52,54)
• InChIKey: CCFUYAXHWGMVQY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 175.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione (CID 153351477) is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is CCFUYAXHWGMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N10O5S/c1-27(2)57-28(3)51-42-32(47)22-30(23-35(42)57)41-33(48)25-50-46(54-41)52-37-15-13-29(24-49-37)26-55-17-19-56(20-18-55)39(60)12-7-5-4-6-8-21-64-36-11-9-10-31-40(36)45(63)58(44(31)62)34-14-16-38(59)53-43(34)61/h9-11,13,15,22-25,27,34H,4-8,12,14,16-21,26H2,1-3H3,(H,53,59,61)(H,49,50,52,54).

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

2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione has a molecular weight of 893.03 g/mol, XLogP of 6.98, 16 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)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153351477 — identifiers, structure, computed properties (public domain)

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