3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H52N8O5S — CID 175371754

About 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175371754) has the molecular formula C46H52N8O5S and a molecular weight of 829.04 g/mol. Its IUPAC name is 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175371754
• Molecular Formula: C46H52N8O5S
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.38
• IUPAC Name: 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C46H52N8O5S/c47-43-41-42(31-20-22-34(23-21-31)59-33-15-8-7-9-16-33)51-54(44(41)49-30-48-43)32-14-13-26-52(28-32)40(56)19-10-5-3-1-2-4-6-11-27-60-38-18-12-17-35-36(38)29-53(46(35)58)37-24-25-39(55)50-45(37)57/h7-9,12,15-18,20-23,30,32,37H,1-6,10-11,13-14,19,24-29H2,(H2,47,48,49)(H,50,55,57)
• InChIKey: QAXYWKULHDYTPC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 165.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	8.10
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-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175371754) is 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QAXYWKULHDYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O5S/c47-43-41-42(31-20-22-34(23-21-31)59-33-15-8-7-9-16-33)51-54(44(41)49-30-48-43)32-14-13-26-52(28-32)40(56)19-10-5-3-1-2-4-6-11-27-60-38-18-12-17-35-36(38)29-53(46(35)58)37-24-25-39(55)50-45(37)57/h7-9,12,15-18,20-23,30,32,37H,1-6,10-11,13-14,19,24-29H2,(H2,47,48,49)(H,50,55,57).

What are the key properties of 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 829.04 g/mol, XLogP of 8.10, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175371754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).