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

C49H53FN12O5 — CID 170609610

About N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione (PubChem CID 170609610) has the molecular formula C49H53FN12O5 and a molecular weight of 909.04 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione
• PubChem CID: 170609610
• Molecular Formula: C49H53FN12O5
• Molecular Weight: 909.04 g/mol
• Exact Mass: 908.42
• IUPAC Name: N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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)CN(C)C7=O)CC5)cn4)CC3)c3ncnc(N)c23)cc1.O=C1CCCC(=O)N1
• InChI: InChI=1S/C44H46FN11O3.C5H7NO2/c1-52-26-31-21-34(9-10-35(31)44(52)58)54-19-17-53(18-20-54)25-29-5-12-38(47-24-29)55-15-13-33(14-16-55)56-42-39(41(46)49-27-50-42)40(51-56)30-6-3-28(4-7-30)23-48-43(57)36-22-32(45)8-11-37(36)59-2;7-4-2-1-3-5(8)6-4/h3-12,21-22,24,27,33H,13-20,23,25-26H2,1-2H3,(H,48,57)(H2,46,49,50);1-3H2,(H,6,7,8)
• InChIKey: RNSITUAJKRJHBZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 197.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione (CID 170609610) is N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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)CN(C)C7=O)CC5)cn4)CC3)c3ncnc(N)c23)cc1.O=C1CCCC(=O)N1.

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

The InChIKey is RNSITUAJKRJHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN11O3.C5H7NO2/c1-52-26-31-21-34(9-10-35(31)44(52)58)54-19-17-53(18-20-54)25-29-5-12-38(47-24-29)55-15-13-33(14-16-55)56-42-39(41(46)49-27-50-42)40(51-56)30-6-3-28(4-7-30)23-48-43(57)36-22-32(45)8-11-37(36)59-2;7-4-2-1-3-5(8)6-4/h3-12,21-22,24,27,33H,13-20,23,25-26H2,1-2H3,(H,48,57)(H2,46,49,50);1-3H2,(H,6,7,8).

What are the key properties of N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione has a molecular weight of 909.04 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 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-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;piperidine-2,6-dione is sourced from PubChem (CID 170609610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).