4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H44N8O5S — CID 166472783

About 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472783) has the molecular formula C46H44N8O5S and a molecular weight of 820.98 g/mol. Its IUPAC name is 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472783
• Molecular Formula: C46H44N8O5S
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.32
• IUPAC Name: 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCCc2ccc(CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C46H44N8O5S/c47-42-40-41(31-15-17-34(18-16-31)59-33-7-2-1-3-8-33)51-54(43(40)49-28-48-42)32-21-25-52(26-22-32)24-5-6-29-11-13-30(14-12-29)23-27-60-37-10-4-9-35-39(37)46(58)53(45(35)57)36-19-20-38(55)50-44(36)56/h1-4,7-18,28,32,36H,5-6,19-27H2,(H2,47,48,49)(H,50,55,56)
• InChIKey: LRIIRHYAPXORLV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 165.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472783) is 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCCc2ccc(CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

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

The InChIKey is LRIIRHYAPXORLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N8O5S/c47-42-40-41(31-15-17-34(18-16-31)59-33-7-2-1-3-8-33)51-54(43(40)49-28-48-42)32-21-25-52(26-22-32)24-5-6-29-11-13-30(14-12-29)23-27-60-37-10-4-9-35-39(37)46(58)53(45(35)57)36-19-20-38(55)50-44(36)56/h1-4,7-18,28,32,36H,5-6,19-27H2,(H2,47,48,49)(H,50,55,56).

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

4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 820.98 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]phenyl]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).