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

C₄₁H₄₀F₂N₁₀O₅S — CID 153351541

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

2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione (PubChem CID 153351541) has the molecular formula C₄₁H₄₀F₂N₁₀O₅S and a molecular weight of 822.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione
• PubChem CID: 153351541
• Molecular Formula: C₄₁H₄₀F₂N₁₀O₅S
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C41H40F2N10O5S/c1-22(2)52-23(3)46-37-27(42)17-25(18-30(37)52)36-28(43)20-45-41(49-36)47-32-9-7-24(19-44-32)21-50-12-14-51(15-13-50)34(55)11-16-59-31-6-4-5-26-35(31)40(58)53(39(26)57)29-8-10-33(54)48-38(29)56/h4-7,9,17-20,22,29H,8,10-16,21H2,1-3H3,(H,48,54,56)(H,44,45,47,49)
• InChIKey: RFBAUTXZMCNOPB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 175.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	5.03
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)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione (CID 153351541) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCSc6cccc7c6C(=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-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?

The InChIKey is RFBAUTXZMCNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N10O5S/c1-22(2)52-23(3)46-37-27(42)17-25(18-30(37)52)36-28(43)20-45-41(49-36)47-32-9-7-24(19-44-32)21-50-12-14-51(15-13-50)34(55)11-16-59-31-6-4-5-26-35(31)40(58)53(39(26)57)29-8-10-33(54)48-38(29)56/h4-7,9,17-20,22,29H,8,10-16,21H2,1-3H3,(H,48,54,56)(H,44,45,47,49).

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

2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione has a molecular weight of 822.90 g/mol, XLogP of 5.03, 11 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-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153351541 — identifiers, structure, computed properties (public domain)

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