5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H47FN10O6 — CID 176904077

About 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176904077) has the molecular formula C45H47FN10O6 and a molecular weight of 842.93 g/mol. Its IUPAC name is 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176904077
• Molecular Formula: C45H47FN10O6
• Molecular Weight: 842.93 g/mol
• Exact Mass: 842.37
• IUPAC Name: 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C[C@H]1F
• InChI: InChI=1S/C45H47FN10O6/c46-35-25-51(19-17-36(35)55-41-39(40(47)48-26-49-41)54(45(55)61)28-6-9-32(10-7-28)62-31-4-2-1-3-5-31)18-14-27-15-20-52(21-16-27)30-23-53(24-30)29-8-11-33-34(22-29)44(60)56(43(33)59)37-12-13-38(57)50-42(37)58/h1-11,22,26-27,30,35-37H,12-21,23-25H2,(H2,47,48,49)(H,50,57,58)/t35-,36-,37?/m1/s1
• InChIKey: PDNLRPKYPXYNFV-LDLINSGLSA-N
• XLogP: 3.93
• TPSA: 181.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.93
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176904077) is 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]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-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C[C@H]1F.

What is the InChIKey of 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PDNLRPKYPXYNFV-LDLINSGLSA-N. The full InChI is InChI=1S/C45H47FN10O6/c46-35-25-51(19-17-36(35)55-41-39(40(47)48-26-49-41)54(45(55)61)28-6-9-32(10-7-28)62-31-4-2-1-3-5-31)18-14-27-15-20-52(21-16-27)30-23-53(24-30)29-8-11-33-34(22-29)44(60)56(43(33)59)37-12-13-38(57)50-42(37)58/h1-11,22,26-27,30,35-37H,12-21,23-25H2,(H2,47,48,49)(H,50,57,58)/t35-,36-,37?/m1/s1.

What are the key properties of 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 842.93 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176904077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).