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

C43H46FN9O3 — CID 175880169

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

3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880169) has the molecular formula C43H46FN9O3 and a molecular weight of 755.90 g/mol. Its IUPAC name is 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880169
• Molecular Formula: C43H46FN9O3
• Molecular Weight: 755.90 g/mol
• Exact Mass: 755.37
• IUPAC Name: 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2CC3CCC(C2)N3c2cc3c(cc2F)CN(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C43H46FN9O3/c44-35-18-28-21-51(36-16-17-38(54)48-43(36)55)22-29(28)19-37(35)52-31-12-13-32(52)24-50(23-31)20-26-6-10-30(11-7-26)53-42-39(41(45)46-25-47-42)40(49-53)27-8-14-34(15-9-27)56-33-4-2-1-3-5-33/h1-5,8-9,14-15,18-19,25-26,30-32,36H,6-7,10-13,16-17,20-24H2,(H2,45,46,47)(H,48,54,55)
• InChIKey: PQUMXGRONJNVKF-UHFFFAOYSA-N
• XLogP: 6.21
• 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	6.21
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880169) is 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2CC3CCC(C2)N3c2cc3c(cc2F)CN(C2CCC(=O)NC2=O)C3)CC1.

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

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

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

3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 755.90 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).