2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide

C49H59N11O11 — CID 154977784

About 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide

2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide (PubChem CID 154977784) has the molecular formula C49H59N11O11 and a molecular weight of 978.08 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide
• PubChem CID: 154977784
• Molecular Formula: C49H59N11O11
• Molecular Weight: 978.08 g/mol
• Exact Mass: 977.44
• IUPAC Name: 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide
• SMILES: CN(C(=O)c1c(C=O)cccc1OCCOCCOCCOCCOCCN(N)/C=C(\N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C49H59N11O11/c1-57(39-16-17-41(62)55-47(39)63)49(65)42-34(31-61)7-5-11-40(42)70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-59(52)30-38(50)48(64)58-18-6-8-35(29-58)60-46-43(45(51)53-32-54-46)44(56-60)33-12-14-37(15-13-33)71-36-9-3-2-4-10-36/h2-5,7,9-15,30-32,35,39H,6,8,16-29,50,52H2,1H3,(H2,51,53,54)(H,55,62,63)/b38-30-
• InChIKey: JBEJUQISXPAABV-ZREQDNEKSA-N
• XLogP: 2.84
• TPSA: 284.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.08
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide (CID 154977784) is 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide.

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

The canonical SMILES for 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide is CN(C(=O)c1c(C=O)cccc1OCCOCCOCCOCCOCCN(N)/C=C(\N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC(=O)NC1=O.

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

The InChIKey is JBEJUQISXPAABV-ZREQDNEKSA-N. The full InChI is InChI=1S/C49H59N11O11/c1-57(39-16-17-41(62)55-47(39)63)49(65)42-34(31-61)7-5-11-40(42)70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-59(52)30-38(50)48(64)58-18-6-8-35(29-58)60-46-43(45(51)53-32-54-46)44(56-60)33-12-14-37(15-13-33)71-36-9-3-2-4-10-36/h2-5,7,9-15,30-32,35,39H,6,8,16-29,50,52H2,1H3,(H2,51,53,54)(H,55,62,63)/b38-30-.

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

2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide has a molecular weight of 978.08 g/mol, XLogP of 2.84, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide is sourced from PubChem (CID 154977784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).