3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C43H46FN9O3 — CID 175880424

About 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880424) has the molecular formula C43H46FN9O3 and a molecular weight of 755.90 g/mol. Its IUPAC name is 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880424
• Molecular Formula: C43H46FN9O3
• Molecular Weight: 755.90 g/mol
• Exact Mass: 755.37
• IUPAC Name: 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C3CCC2CN(c2ccc4c(c2)CN(C2CCC(=O)NC2=O)C4)C3)CC1F
• InChI: InChI=1S/C43H46FN9O3/c44-35-18-26(6-15-36(35)53-42-39(41(45)46-25-47-42)40(49-53)27-8-13-34(14-9-27)56-33-4-2-1-3-5-33)20-52-31-11-12-32(52)24-50(23-31)30-10-7-28-21-51(22-29(28)19-30)37-16-17-38(54)48-43(37)55/h1-5,7-10,13-14,19,25-26,31-32,35-37H,6,11-12,15-18,20-24H2,(H2,45,46,47)(H,48,54,55)
• InChIKey: NRTQBWGMHOQCEO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 134.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.90
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880424) is 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C3CCC2CN(c2ccc4c(c2)CN(C2CCC(=O)NC2=O)C4)C3)CC1F.

What is the InChIKey of 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NRTQBWGMHOQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN9O3/c44-35-18-26(6-15-36(35)53-42-39(41(45)46-25-47-42)40(49-53)27-8-13-34(14-9-27)56-33-4-2-1-3-5-33)20-52-31-11-12-32(52)24-50(23-31)30-10-7-28-21-51(22-29(28)19-30)37-16-17-38(54)48-43(37)55/h1-5,7-10,13-14,19,25-26,31-32,35-37H,6,11-12,15-18,20-24H2,(H2,45,46,47)(H,48,54,55).

What are the key properties of 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 755.90 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[8-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluorocyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).