2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione

C₄₅H₄₈F₂N₁₀O₅S — CID 153351546

About 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione (PubChem CID 153351546) has the molecular formula C₄₅H₄₈F₂N₁₀O₅S and a molecular weight of 879.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione
• PubChem CID: 153351546
• Molecular Formula: C₄₅H₄₈F₂N₁₀O₅S
• Molecular Weight: 879.01 g/mol
• Exact Mass: 878.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C45H48F2N10O5S/c1-26(2)56-27(3)50-41-31(46)21-29(22-34(41)56)40-32(47)24-49-45(53-40)51-36-14-12-28(23-48-36)25-54-16-18-55(19-17-54)38(59)11-6-4-5-7-20-63-35-10-8-9-30-39(35)44(62)57(43(30)61)33-13-15-37(58)52-42(33)60/h8-10,12,14,21-24,26,33H,4-7,11,13,15-20,25H2,1-3H3,(H,52,58,60)(H,48,49,51,53)
• InChIKey: LYSDZLUFLATCDP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 175.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.01
LogP ≤ 5	6.59
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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione (CID 153351546) is 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCSc6cccc7c6C(=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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?

The InChIKey is LYSDZLUFLATCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O5S/c1-26(2)56-27(3)50-41-31(46)21-29(22-34(41)56)40-32(47)24-49-45(53-40)51-36-14-12-28(23-48-36)25-54-16-18-55(19-17-54)38(59)11-6-4-5-7-20-63-35-10-8-9-30-39(35)44(62)57(43(30)61)33-13-15-37(58)52-42(33)60/h8-10,12,14,21-24,26,33H,4-7,11,13,15-20,25H2,1-3H3,(H,52,58,60)(H,48,49,51,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione has a molecular weight of 879.01 g/mol, XLogP of 6.59, 15 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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153351546 — identifiers, structure, computed properties (public domain)

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