5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H50F4N10O11 — CID 176766593

About 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176766593) has the molecular formula C46H50F4N10O11 and a molecular weight of 994.96 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176766593
• Molecular Formula: C46H50F4N10O11
• Molecular Weight: 994.96 g/mol
• Exact Mass: 994.36
• IUPAC Name: 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
• InChI: InChI=1S/C46H50F4N10O11/c47-31-19-36(71-25-69-13-12-67-9-8-66-10-11-68-14-15-70-27-2-3-28-29(17-27)45(65)60(44(28)64)34-4-5-37(61)57-43(34)63)32(48)18-30(31)33-16-26(21-59-24-56-38-41(51)54-23-55-42(38)59)35(20-53-33)58-7-1-6-46(52,22-58)39(62)40(49)50/h2-3,16-20,23-24,34,39-40,62H,1,4-15,21-22,25,52H2,(H2,51,54,55)(H,57,61,63)/t34?,39-,46-/m1/s1
• InChIKey: XNWQUESXMOFTNJ-AXYWVHAVSA-N
• XLogP: 2.60
• TPSA: 270.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176766593) is 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1.

What is the InChIKey of 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XNWQUESXMOFTNJ-AXYWVHAVSA-N. The full InChI is InChI=1S/C46H50F4N10O11/c47-31-19-36(71-25-69-13-12-67-9-8-66-10-11-68-14-15-70-27-2-3-28-29(17-27)45(65)60(44(28)64)34-4-5-37(61)57-43(34)63)32(48)18-30(31)33-16-26(21-59-24-56-38-41(51)54-23-55-42(38)59)35(20-53-33)58-7-1-6-46(52,22-58)39(62)40(49)50/h2-3,16-20,23-24,34,39-40,62H,1,4-15,21-22,25,52H2,(H2,51,54,55)(H,57,61,63)/t34?,39-,46-/m1/s1.

What are the key properties of 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 994.96 g/mol, XLogP of 2.60, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176766593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).