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

C48H47F2N11O5 — CID 167227286

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

N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 167227286) has the molecular formula C48H47F2N11O5 and a molecular weight of 895.97 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 167227286
• Molecular Formula: C48H47F2N11O5
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.37
• IUPAC Name: N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CC[C@H](CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(F)c3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C48H47F2N11O5/c1-66-40-12-6-32(49)21-36(40)46(63)52-23-28-2-4-30(5-3-28)43-42-44(51)53-27-54-45(42)61(56-43)34-8-10-38(37(50)22-34)59-15-14-29(25-59)24-57-16-18-58(19-17-57)33-7-9-35-31(20-33)26-60(48(35)65)39-11-13-41(62)55-47(39)64/h2-10,12,20-22,27,29,39H,11,13-19,23-26H2,1H3,(H,52,63)(H2,51,53,54)(H,55,62,64)/t29-,39?/m1/s1
• InChIKey: DUOLSPYSOJHDHB-GPMWMTHRSA-N
• XLogP: 4.69
• TPSA: 184.15 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	895.97
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 167227286) is N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

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

The canonical SMILES for N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CC[C@H](CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(F)c3)c3ncnc(N)c23)cc1.

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

The InChIKey is DUOLSPYSOJHDHB-GPMWMTHRSA-N. The full InChI is InChI=1S/C48H47F2N11O5/c1-66-40-12-6-32(49)21-36(40)46(63)52-23-28-2-4-30(5-3-28)43-42-44(51)53-27-54-45(42)61(56-43)34-8-10-38(37(50)22-34)59-15-14-29(25-59)24-57-16-18-58(19-17-57)33-7-9-35-31(20-33)26-60(48(35)65)39-11-13-41(62)55-47(39)64/h2-10,12,20-22,27,29,39H,11,13-19,23-26H2,1H3,(H,52,63)(H2,51,53,54)(H,55,62,64)/t29-,39?/m1/s1.

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

N-[[4-[4-amino-1-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 895.97 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-[4-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 167227286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).