3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C₄₃H₄₆F₂N₁₀O₄S — CID 153351527

About 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351527) has the molecular formula C₄₃H₄₆F₂N₁₀O₄S and a molecular weight of 836.97 g/mol. Its IUPAC name is 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153351527
• Molecular Formula: C₄₃H₄₆F₂N₁₀O₄S
• Molecular Weight: 836.97 g/mol
• Exact Mass: 836.34
• IUPAC Name: 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C43H46F2N10O4S/c1-25(2)55-26(3)48-40-31(44)19-28(20-34(40)55)39-32(45)22-47-43(51-39)49-36-12-10-27(21-46-36)23-52-14-16-53(17-15-52)38(57)9-4-5-18-60-35-8-6-7-29-30(35)24-54(42(29)59)33-11-13-37(56)50-41(33)58/h6-8,10,12,19-22,25,33H,4-5,9,11,13-18,23-24H2,1-3H3,(H,50,56,58)(H,46,47,49,51)
• InChIKey: IBGKQOQOIJTUDA-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 158.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351527) is 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IBGKQOQOIJTUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N10O4S/c1-25(2)55-26(3)48-40-31(44)19-28(20-34(40)55)39-32(45)22-47-43(51-39)49-36-12-10-27(21-46-36)23-52-14-16-53(17-15-52)38(57)9-4-5-18-60-35-8-6-7-29-30(35)24-54(42(29)59)33-11-13-37(56)50-41(33)58/h6-8,10,12,19-22,25,33H,4-5,9,11,13-18,23-24H2,1-3H3,(H,50,56,58)(H,46,47,49,51).

What are the key properties of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 836.97 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153351527 — identifiers, structure, computed properties (public domain)

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