3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H56N8O4S — CID 175371680

About 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175371680) has the molecular formula C47H56N8O4S and a molecular weight of 829.08 g/mol. Its IUPAC name is 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175371680
• Molecular Formula: C47H56N8O4S
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.41
• IUPAC Name: 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCCCCCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C47H56N8O4S/c48-44-42-43(33-21-23-36(24-22-33)59-35-17-10-9-11-18-35)52-55(45(42)50-32-49-44)34-16-15-28-53(30-34)27-12-7-5-3-1-2-4-6-8-13-29-60-40-20-14-19-37-38(40)31-54(47(37)58)39-25-26-41(56)51-46(39)57/h9-11,14,17-24,32,34,39H,1-8,12-13,15-16,25-31H2,(H2,48,49,50)(H,51,56,57)
• InChIKey: HREGTYZQZOZMOB-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 148.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175371680) is 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCCCCCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HREGTYZQZOZMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8O4S/c48-44-42-43(33-21-23-36(24-22-33)59-35-17-10-9-11-18-35)52-55(45(42)50-32-49-44)34-16-15-28-53(30-34)27-12-7-5-3-1-2-4-6-8-13-29-60-40-20-14-19-37-38(40)31-54(47(37)58)39-25-26-41(56)51-46(39)57/h9-11,14,17-24,32,34,39H,1-8,12-13,15-16,25-31H2,(H2,48,49,50)(H,51,56,57).

What are the key properties of 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 829.08 g/mol, XLogP of 8.96, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[12-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175371680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).