4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C55H66N10O12S — CID 166472679

About 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472679) has the molecular formula C55H66N10O12S and a molecular weight of 1091.26 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472679
• Molecular Formula: C55H66N10O12S
• Molecular Weight: 1091.26 g/mol
• Exact Mass: 1090.46
• IUPAC Name: 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(C(=O)COCCOCCOCCOCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C55H66N10O12S/c56-51-49-50(38-13-15-41(16-14-38)77-40-8-2-1-3-9-40)60-65(52(49)58-37-57-51)39-7-5-20-63(35-39)46(67)12-6-19-61-21-23-62(24-22-61)47(68)36-76-32-31-74-28-27-72-25-26-73-29-30-75-33-34-78-44-11-4-10-42-48(44)55(71)64(54(42)70)43-17-18-45(66)59-53(43)69/h1-4,8-11,13-16,37,39,43H,5-7,12,17-36H2,(H2,56,57,58)(H,59,66,69)/t39-,43?/m1/s1
• InChIKey: QKONNIKSJXMPQU-KQKAFOQPSA-N
• XLogP: 4.23
• TPSA: 252.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.26
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472679) is 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCN2CCN(C(=O)COCCOCCOCCOCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is QKONNIKSJXMPQU-KQKAFOQPSA-N. The full InChI is InChI=1S/C55H66N10O12S/c56-51-49-50(38-13-15-41(16-14-38)77-40-8-2-1-3-9-40)60-65(52(49)58-37-57-51)39-7-5-20-63(35-39)46(67)12-6-19-61-21-23-62(24-22-61)47(68)36-76-32-31-74-28-27-72-25-26-73-29-30-75-33-34-78-44-11-4-10-42-48(44)55(71)64(54(42)70)43-17-18-45(66)59-53(43)69/h1-4,8-11,13-16,37,39,43H,5-7,12,17-36H2,(H2,56,57,58)(H,59,66,69)/t39-,43?/m1/s1.

What are the key properties of 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1091.26 g/mol, XLogP of 4.23, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).