N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione

C47H49FN12O5 — CID 164865424

About N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione

N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione (PubChem CID 164865424) has the molecular formula C47H49FN12O5 and a molecular weight of 880.99 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione
• PubChem CID: 164865424
• Molecular Formula: C47H49FN12O5
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.39
• IUPAC Name: N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(CN5CCN(c6ccc7c(c6)CNC7=O)CC5)cn4)C3)c3ncnc(N)c23)cc1.O=C1CCCC(=O)N1
• InChI: InChI=1S/C42H42FN11O3.C5H7NO2/c1-57-35-10-7-30(43)19-34(35)42(56)46-20-26-2-5-28(6-3-26)38-37-39(44)48-25-49-40(37)54(50-38)32-12-13-53(24-32)36-11-4-27(21-45-36)23-51-14-16-52(17-15-51)31-8-9-33-29(18-31)22-47-41(33)55;7-4-2-1-3-5(8)6-4/h2-11,18-19,21,25,32H,12-17,20,22-24H2,1H3,(H,46,56)(H,47,55)(H2,44,48,49);1-3H2,(H,6,7,8)
• InChIKey: LGFYNTBQZQBHQU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 205.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione?

The IUPAC name of N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione (CID 164865424) is N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione?

The canonical SMILES for N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(CN5CCN(c6ccc7c(c6)CNC7=O)CC5)cn4)C3)c3ncnc(N)c23)cc1.O=C1CCCC(=O)N1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione?

The InChIKey is LGFYNTBQZQBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN11O3.C5H7NO2/c1-57-35-10-7-30(43)19-34(35)42(56)46-20-26-2-5-28(6-3-26)38-37-39(44)48-25-49-40(37)54(50-38)32-12-13-53(24-32)36-11-4-27(21-45-36)23-51-14-16-52(17-15-51)31-8-9-33-29(18-31)22-47-41(33)55;7-4-2-1-3-5(8)6-4/h2-11,18-19,21,25,32H,12-17,20,22-24H2,1H3,(H,46,56)(H,47,55)(H2,44,48,49);1-3H2,(H,6,7,8).

What are the key properties of N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione?

N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione has a molecular weight of 880.99 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[5-[[4-(1-oxo-2,3-dihydroisoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione is sourced from PubChem (CID 164865424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).