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

C42H41FN8O6S — CID 175371941

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

4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 175371941) has the molecular formula C42H41FN8O6S and a molecular weight of 804.91 g/mol. Its IUPAC name is 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 175371941
• Molecular Formula: C42H41FN8O6S
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.29
• IUPAC Name: 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCCCCSc2cc(F)cc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C42H41FN8O6S/c43-26-21-30-35(42(56)50(41(30)55)31-17-18-33(52)47-40(31)54)32(22-26)58-20-7-2-1-6-12-34(53)49-19-8-9-27(23-49)51-39-36(38(44)45-24-46-39)37(48-51)25-13-15-29(16-14-25)57-28-10-4-3-5-11-28/h3-5,10-11,13-16,21-22,24,27,31H,1-2,6-9,12,17-20,23H2,(H2,44,45,46)(H,47,52,54)
• InChIKey: OGCBJRFDSLZGSE-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 182.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	6.31
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-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 175371941) is 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCCCCSc2cc(F)cc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

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

The InChIKey is OGCBJRFDSLZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN8O6S/c43-26-21-30-35(42(56)50(41(30)55)31-17-18-33(52)47-40(31)54)32(22-26)58-20-7-2-1-6-12-34(53)49-19-8-9-27(23-49)51-39-36(38(44)45-24-46-39)37(48-51)25-13-15-29(16-14-25)57-28-10-4-3-5-11-28/h3-5,10-11,13-16,21-22,24,27,31H,1-2,6-9,12,17-20,23H2,(H2,44,45,46)(H,47,52,54).

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

4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 804.91 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 175371941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).