3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C42H44FN9O3 — CID 175880458

About 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880458) has the molecular formula C42H44FN9O3 and a molecular weight of 741.87 g/mol. Its IUPAC name is 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880458
• Molecular Formula: C42H44FN9O3
• Molecular Weight: 741.87 g/mol
• Exact Mass: 741.36
• IUPAC Name: 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C3CC2CN(c2cc4c(cc2F)CN(C2CCC(=O)NC2=O)C4)C3)CC1
• InChI: InChI=1S/C42H44FN9O3/c43-34-16-27-20-49(35-14-15-37(53)47-42(35)54)21-28(27)17-36(34)50-22-30-18-31(23-50)51(30)19-25-6-10-29(11-7-25)52-41-38(40(44)45-24-46-41)39(48-52)26-8-12-33(13-9-26)55-32-4-2-1-3-5-32/h1-5,8-9,12-13,16-17,24-25,29-31,35H,6-7,10-11,14-15,18-23H2,(H2,44,45,46)(H,47,53,54)
• InChIKey: BCEIRPLAYFEKAL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 134.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.87
LogP ≤ 5	5.82
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-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880458) is 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C3CC2CN(c2cc4c(cc2F)CN(C2CCC(=O)NC2=O)C4)C3)CC1.

What is the InChIKey of 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BCEIRPLAYFEKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN9O3/c43-34-16-27-20-49(35-14-15-37(53)47-42(35)54)21-28(27)17-36(34)50-22-30-18-31(23-50)51(30)19-25-6-10-29(11-7-25)52-41-38(40(44)45-24-46-41)39(48-52)26-8-12-33(13-9-26)55-32-4-2-1-3-5-32/h1-5,8-9,12-13,16-17,24-25,29-31,35H,6-7,10-11,14-15,18-23H2,(H2,44,45,46)(H,47,53,54).

What are the key properties of 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 741.87 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).