6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C40H37FN8O6S — CID 166472554

About 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 166472554) has the molecular formula C40H37FN8O6S and a molecular weight of 776.85 g/mol. Its IUPAC name is 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 166472554
• Molecular Formula: C40H37FN8O6S
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.25
• IUPAC Name: 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCCCSc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C40H37FN8O6S/c41-29-21-27(20-28-33(29)40(54)48(39(28)53)30-13-14-31(50)45-38(30)52)56-19-5-4-8-32(51)47-17-15-24(16-18-47)49-37-34(36(42)43-22-44-37)35(46-49)23-9-11-26(12-10-23)55-25-6-2-1-3-7-25/h1-3,6-7,9-12,20-22,24,30H,4-5,8,13-19H2,(H2,42,43,44)(H,45,50,52)
• InChIKey: BNEWJVYDKFWPID-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 182.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	5.53
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 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 166472554) is 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

What is the SMILES notation for 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The canonical SMILES for 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCCCSc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is BNEWJVYDKFWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN8O6S/c41-29-21-27(20-28-33(29)40(54)48(39(28)53)30-13-14-31(50)45-38(30)52)56-19-5-4-8-32(51)47-17-15-24(16-18-47)49-37-34(36(42)43-22-44-37)35(46-49)23-9-11-26(12-10-23)55-25-6-2-1-3-7-25/h1-3,6-7,9-12,20-22,24,30H,4-5,8,13-19H2,(H2,42,43,44)(H,45,50,52).

What are the key properties of 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 776.85 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166472554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).