N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C48H46FN11O6 — CID 164851261

About N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 164851261) has the molecular formula C48H46FN11O6 and a molecular weight of 891.97 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 164851261
• Molecular Formula: C48H46FN11O6
• Molecular Weight: 891.97 g/mol
• Exact Mass: 891.36
• IUPAC Name: N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)c4ccc(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)cc4)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C48H46FN11O6/c1-66-39-14-10-33(49)21-37(39)45(62)51-22-28-2-6-30(7-3-28)42-41-43(50)52-27-53-44(41)60(55-42)35-25-58(26-35)47(64)31-8-4-29(5-9-31)23-56-16-18-57(19-17-56)34-11-12-36-32(20-34)24-59(48(36)65)38-13-15-40(61)54-46(38)63/h2-12,14,20-21,27,35,38H,13,15-19,22-26H2,1H3,(H,51,62)(H2,50,52,53)(H,54,61,63)/t38-/m0/s1
• InChIKey: FFKCEJVTSCJYNU-LHEWISCISA-N
• XLogP: 3.93
• TPSA: 201.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.97
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 164851261) is N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)c4ccc(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)cc4)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is FFKCEJVTSCJYNU-LHEWISCISA-N. The full InChI is InChI=1S/C48H46FN11O6/c1-66-39-14-10-33(49)21-37(39)45(62)51-22-28-2-6-30(7-3-28)42-41-43(50)52-27-53-44(41)60(55-42)35-25-58(26-35)47(64)31-8-4-29(5-9-31)23-56-16-18-57(19-17-56)34-11-12-36-32(20-34)24-59(48(36)65)38-13-15-40(61)54-46(38)63/h2-12,14,20-21,27,35,38H,13,15-19,22-26H2,1H3,(H,51,62)(H2,50,52,53)(H,54,61,63)/t38-/m0/s1.

What are the key properties of N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 891.97 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]benzoyl]azetidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 164851261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).