4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H54N10O9S — CID 166472785

About 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472785) has the molecular formula C49H54N10O9S and a molecular weight of 959.10 g/mol. Its IUPAC name is 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472785
• Molecular Formula: C49H54N10O9S
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.38
• IUPAC Name: 4-[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]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)COCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C49H54N10O9S/c50-45-43-44(32-13-15-35(16-14-32)68-34-8-2-1-3-9-34)54-59(46(43)52-31-51-45)33-7-5-20-57(29-33)40(61)12-6-19-55-21-23-56(24-22-55)41(62)30-67-26-25-66-27-28-69-38-11-4-10-36-42(38)49(65)58(48(36)64)37-17-18-39(60)53-47(37)63/h1-4,8-11,13-16,31,33,37H,5-7,12,17-30H2,(H2,50,51,52)(H,53,60,63)/t33-,37?/m1/s1
• InChIKey: RGDRIOALCHFYCC-VCIADJTKSA-N
• XLogP: 4.18
• TPSA: 224.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.10
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472785) is 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[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]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)COCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RGDRIOALCHFYCC-VCIADJTKSA-N. The full InChI is InChI=1S/C49H54N10O9S/c50-45-43-44(32-13-15-35(16-14-32)68-34-8-2-1-3-9-34)54-59(46(43)52-31-51-45)33-7-5-20-57(29-33)40(61)12-6-19-55-21-23-56(24-22-55)41(62)30-67-26-25-66-27-28-69-38-11-4-10-36-42(38)49(65)58(48(36)64)37-17-18-39(60)53-47(37)63/h1-4,8-11,13-16,31,33,37H,5-7,12,17-30H2,(H2,50,51,52)(H,53,60,63)/t33-,37?/m1/s1.

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

4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 959.10 g/mol, XLogP of 4.18, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).