5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H42FN11O6 — CID 175992126

About 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175992126) has the molecular formula C42H42FN11O6 and a molecular weight of 815.87 g/mol. Its IUPAC name is 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175992126
• Molecular Formula: C42H42FN11O6
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.33
• IUPAC Name: 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1n(-c1ccc(Oc3ccncc3)c(F)c1)c(=O)n2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
• InChI: InChI=1S/C42H42FN11O6/c43-32-20-27(2-5-34(32)60-29-7-13-45-14-8-29)52-36-37(44)46-23-47-38(36)53(42(52)59)25-11-17-49(18-12-25)24-9-15-50(16-10-24)28-21-51(22-28)26-1-3-30-31(19-26)41(58)54(40(30)57)33-4-6-35(55)48-39(33)56/h1-3,5,7-8,13-14,19-20,23-25,28,33H,4,6,9-12,15-18,21-22H2,(H2,44,46,47)(H,48,55,56)
• InChIKey: WDMBDPLJGFSDQZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 194.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175992126) is 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1n(-c1ccc(Oc3ccncc3)c(F)c1)c(=O)n2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.

What is the InChIKey of 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WDMBDPLJGFSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN11O6/c43-32-20-27(2-5-34(32)60-29-7-13-45-14-8-29)52-36-37(44)46-23-47-38(36)53(42(52)59)25-11-17-49(18-12-25)24-9-15-50(16-10-24)28-21-51(22-28)26-1-3-30-31(19-26)41(58)54(40(30)57)33-4-6-35(55)48-39(33)56/h1-3,5,7-8,13-14,19-20,23-25,28,33H,4,6,9-12,15-18,21-22H2,(H2,44,46,47)(H,48,55,56).

What are the key properties of 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 815.87 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175992126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).