4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H54N8O10 — CID 148659225

About 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 148659225) has the molecular formula C49H54N8O10 and a molecular weight of 915.02 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 148659225
• Molecular Formula: C49H54N8O10
• Molecular Weight: 915.02 g/mol
• Exact Mass: 914.40
• IUPAC Name: 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CCOCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C49H54N8O10/c50-45-43-44(34-16-18-37(19-17-34)67-36-12-2-1-3-13-36)54-57(46(43)52-32-51-45)35-11-7-22-55(31-35)41(59)15-4-5-23-63-25-27-65-29-30-66-28-26-64-24-8-10-33-9-6-14-38-42(33)49(62)56(48(38)61)39-20-21-40(58)53-47(39)60/h1-4,6,9,12-19,32,35,39H,5,7-8,10-11,20-31H2,(H2,50,51,52)(H,53,58,60)/b15-4+
• InChIKey: NNLGCNDGEXQRCA-SYZQJQIISA-N
• XLogP: 5.08
• TPSA: 219.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.02
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 148659225) is 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CCOCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NNLGCNDGEXQRCA-SYZQJQIISA-N. The full InChI is InChI=1S/C49H54N8O10/c50-45-43-44(34-16-18-37(19-17-34)67-36-12-2-1-3-13-36)54-57(46(43)52-32-51-45)35-11-7-22-55(31-35)41(59)15-4-5-23-63-25-27-65-29-30-66-28-26-64-24-8-10-33-9-6-14-38-42(33)49(62)56(48(38)61)39-20-21-40(58)53-47(39)60/h1-4,6,9,12-19,32,35,39H,5,7-8,10-11,20-31H2,(H2,50,51,52)(H,53,58,60)/b15-4+.

What are the key properties of 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 915.02 g/mol, XLogP of 5.08, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 148659225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).