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)pyridine-2-carboxamide

C47H48F2N12O5 — CID 164851167

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)pyridine-2-carboxamide

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)pyridine-2-carboxamide (PubChem CID 164851167) has the molecular formula C47H48F2N12O5 and a molecular weight of 898.98 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)pyridine-2-carboxamide.

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)pyridine-2-carboxamide
• PubChem CID: 164851167
• Molecular Formula: C47H48F2N12O5
• Molecular Weight: 898.98 g/mol
• Exact Mass: 898.38
• 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)pyridine-2-carboxamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)CC4)c(F)c3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C47H48F2N12O5/c1-66-39-12-6-31(48)22-34(39)45(63)52-24-28-2-4-30(5-3-28)42-41-43(50)53-27-54-44(41)61(57-42)32-8-11-38(35(49)23-32)60-16-14-29(15-17-60)26-58-18-20-59(21-19-58)33-7-9-36(51-25-33)46(64)55-37-10-13-40(62)56-47(37)65/h2-9,11-12,22-23,25,27,29,37H,10,13-21,24,26H2,1H3,(H,52,63)(H,55,64)(H2,50,53,54)(H,56,62,65)
• InChIKey: WOEWCMDXAPFNRH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 205.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 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)pyridine-2-carboxamide?

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)pyridine-2-carboxamide (CID 164851167) 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)pyridine-2-carboxamide.

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)pyridine-2-carboxamide?

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)pyridine-2-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)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)pyridine-2-carboxamide?

The InChIKey is WOEWCMDXAPFNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N12O5/c1-66-39-12-6-31(48)22-34(39)45(63)52-24-28-2-4-30(5-3-28)42-41-43(50)53-27-54-44(41)61(57-42)32-8-11-38(35(49)23-32)60-16-14-29(15-17-60)26-58-18-20-59(21-19-58)33-7-9-36(51-25-33)46(64)55-37-10-13-40(62)56-47(37)65/h2-9,11-12,22-23,25,27,29,37H,10,13-21,24,26H2,1H3,(H,52,63)(H,55,64)(H2,50,53,54)(H,56,62,65).

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)pyridine-2-carboxamide?

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)pyridine-2-carboxamide has a molecular weight of 898.98 g/mol, XLogP of 4.25, 12 rotatable bonds, 4 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)pyridine-2-carboxamide is sourced from PubChem (CID 164851167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).