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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C48H48FN11O5 — CID 164851264

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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 164851264) has the molecular formula C48H48FN11O5 and a molecular weight of 877.98 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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 164851264
• Molecular Formula: C48H48FN11O5
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.38
• 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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)cc4)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C48H48FN11O5/c1-65-40-14-8-33(49)23-38(40)46(62)51-24-29-2-6-31(7-3-29)43-42-44(50)52-28-53-45(42)60(55-43)36-16-17-58(27-36)34-9-4-30(5-10-34)25-56-18-20-57(21-19-56)35-11-12-37-32(22-35)26-59(48(37)64)39-13-15-41(61)54-47(39)63/h2-12,14,22-23,28,36,39H,13,15-21,24-27H2,1H3,(H,51,62)(H2,50,52,53)(H,54,61,63)/t36?,39-/m0/s1
• InChIKey: KRJPHOOWUHQHGI-ISRPYIRVSA-N
• XLogP: 4.69
• TPSA: 184.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 164851264) 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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is KRJPHOOWUHQHGI-ISRPYIRVSA-N. The full InChI is InChI=1S/C48H48FN11O5/c1-65-40-14-8-33(49)23-38(40)46(62)51-24-29-2-6-31(7-3-29)43-42-44(50)52-28-53-45(42)60(55-43)36-16-17-58(27-36)34-9-4-30(5-10-34)25-56-18-20-57(21-19-56)35-11-12-37-32(22-35)26-59(48(37)64)39-13-15-41(61)54-47(39)63/h2-12,14,22-23,28,36,39H,13,15-21,24-27H2,1H3,(H,51,62)(H2,50,52,53)(H,54,61,63)/t36?,39-/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]phenyl]pyrrolidin-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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 877.98 g/mol, XLogP of 4.69, 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]phenyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 164851264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).