3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

C43H43F2N9O3 — CID 175880442

About 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880442) has the molecular formula C43H43F2N9O3 and a molecular weight of 771.87 g/mol. Its IUPAC name is 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880442
• Molecular Formula: C43H43F2N9O3
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.35
• IUPAC Name: 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2CC3CCC2CN3c2cc3cn(C4CCC(=O)NC4=O)cc3cc2F)CC1F
• InChI: InChI=1S/C43H43F2N9O3/c44-33-16-25(6-13-35(33)54-42-39(41(46)47-24-48-42)40(50-54)26-7-11-32(12-8-26)57-31-4-2-1-3-5-31)19-51-22-30-10-9-29(51)23-53(30)37-18-28-21-52(20-27(28)17-34(37)45)36-14-15-38(55)49-43(36)56/h1-5,7-8,11-12,17-18,20-21,24-25,29-30,33,35-36H,6,9-10,13-16,19,22-23H2,(H2,46,47,48)(H,49,55,56)
• InChIKey: WTMYFXDZYASPJJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (CID 175880442) is 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2CC3CCC2CN3c2cc3cn(C4CCC(=O)NC4=O)cc3cc2F)CC1F.

What is the InChIKey of 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WTMYFXDZYASPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N9O3/c44-33-16-25(6-13-35(33)54-42-39(41(46)47-24-48-42)40(50-54)26-7-11-32(12-8-26)57-31-4-2-1-3-5-31)19-51-22-30-10-9-29(51)23-53(30)37-18-28-21-52(20-27(28)17-34(37)45)36-14-15-38(55)49-43(36)56/h1-5,7-8,11-12,17-18,20-21,24-25,29-30,33,35-36H,6,9-10,13-16,19,22-23H2,(H2,46,47,48)(H,49,55,56).

What are the key properties of 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 771.87 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).