4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

C43H46N10O5 — CID 166940551

About 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 166940551) has the molecular formula C43H46N10O5 and a molecular weight of 782.91 g/mol. Its IUPAC name is 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 166940551
• Molecular Formula: C43H46N10O5
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.37
• IUPAC Name: 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(N2CC(CN3CC(N4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)C3)C2)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C43H46N10O5/c1-49(36-13-14-37(55)47-42(36)56)43(57)35-12-9-31(19-29(35)25-54)52-21-27(22-52)20-50-23-32(24-50)51-17-15-30(16-18-51)53-41-38(40(44)45-26-46-41)39(48-53)28-7-10-34(11-8-28)58-33-5-3-2-4-6-33/h2-12,19,25-27,30,32,36H,13-18,20-24H2,1H3,(H2,44,45,46)(H,47,55,56)
• InChIKey: ATQHJDJMRQOWES-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 172.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The IUPAC name of 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 166940551) is 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

What is the SMILES notation for 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The canonical SMILES for 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is CN(C(=O)c1ccc(N2CC(CN3CC(N4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)C3)C2)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The InChIKey is ATQHJDJMRQOWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O5/c1-49(36-13-14-37(55)47-42(36)56)43(57)35-12-9-31(19-29(35)25-54)52-21-27(22-52)20-50-23-32(24-50)51-17-15-30(16-18-51)53-41-38(40(44)45-26-46-41)39(48-53)28-7-10-34(11-8-28)58-33-5-3-2-4-6-33/h2-12,19,25-27,30,32,36H,13-18,20-24H2,1H3,(H2,44,45,46)(H,47,55,56).

What are the key properties of 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 782.91 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 166940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).