5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C50H51F2N11O6 — CID 164865196

About 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 164865196) has the molecular formula C50H51F2N11O6 and a molecular weight of 940.02 g/mol. Its IUPAC name is 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
• PubChem CID: 164865196
• Molecular Formula: C50H51F2N11O6
• Molecular Weight: 940.02 g/mol
• Exact Mass: 939.40
• IUPAC Name: 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C)c(C(=O)N(C=O)C7CCC(=O)NC7=O)c6)CC5)CC4)c(F)c3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C50H51F2N11O6/c1-30-3-9-35(24-37(30)50(68)62(29-64)41-12-14-43(65)57-49(41)67)60-21-19-59(20-22-60)27-32-15-17-61(18-16-32)40-11-10-36(25-39(40)52)63-47-44(46(53)55-28-56-47)45(58-63)33-6-4-31(5-7-33)26-54-48(66)38-23-34(51)8-13-42(38)69-2/h3-11,13,23-25,28-29,32,41H,12,14-22,26-27H2,1-2H3,(H,54,66)(H2,53,55,56)(H,57,65,67)
• InChIKey: CJKQVWJQSPLRRN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 201.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?

The IUPAC name of 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 164865196) is 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

What is the SMILES notation for 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?

The canonical SMILES for 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C)c(C(=O)N(C=O)C7CCC(=O)NC7=O)c6)CC5)CC4)c(F)c3)c3ncnc(N)c23)cc1.

What is the InChIKey of 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?

The InChIKey is CJKQVWJQSPLRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F2N11O6/c1-30-3-9-35(24-37(30)50(68)62(29-64)41-12-14-43(65)57-49(41)67)60-21-19-59(20-22-60)27-32-15-17-61(18-16-32)40-11-10-36(25-39(40)52)63-47-44(46(53)55-28-56-47)45(58-63)33-6-4-31(5-7-33)26-54-48(66)38-23-34(51)8-13-42(38)69-2/h3-11,13,23-25,28-29,32,41H,12,14-22,26-27H2,1-2H3,(H,54,66)(H2,53,55,56)(H,57,65,67).

What are the key properties of 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?

5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 940.02 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 164865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).