4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione

C43H43FN8O6S — CID 166472593

About 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione

4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione (PubChem CID 166472593) has the molecular formula C43H43FN8O6S and a molecular weight of 818.93 g/mol. Its IUPAC name is 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione
• PubChem CID: 166472593
• Molecular Formula: C43H43FN8O6S
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.30
• IUPAC Name: 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCCCCCCSc2ccc(F)c3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C43H43FN8O6S/c44-30-16-18-32(36-35(30)42(56)51(43(36)57)31-17-19-33(53)48-41(31)55)59-24-8-3-1-2-7-11-34(54)50-22-20-27(21-23-50)52-40-37(39(45)46-25-47-40)38(49-52)26-12-14-29(15-13-26)58-28-9-5-4-6-10-28/h4-6,9-10,12-16,18,25,27,31H,1-3,7-8,11,17,19-24H2,(H2,45,46,47)(H,48,53,55)
• InChIKey: HPCVKMOCYRSTIV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 182.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione?

The IUPAC name of 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione (CID 166472593) is 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione.

What is the SMILES notation for 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione?

The canonical SMILES for 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCCCCCCSc2ccc(F)c3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione?

The InChIKey is HPCVKMOCYRSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN8O6S/c44-30-16-18-32(36-35(30)42(56)51(43(36)57)31-17-19-33(53)48-41(31)55)59-24-8-3-1-2-7-11-34(54)50-22-20-27(21-23-50)52-40-37(39(45)46-25-47-40)38(49-52)26-12-14-29(15-13-26)58-28-9-5-4-6-10-28/h4-6,9-10,12-16,18,25,27,31H,1-3,7-8,11,17,19-24H2,(H2,45,46,47)(H,48,53,55).

What are the key properties of 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione?

4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione has a molecular weight of 818.93 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166472593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).