5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione

C36H40N6O6 — CID 167437316

About 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167437316) has the molecular formula C36H40N6O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167437316
• Molecular Formula: C36H40N6O6
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(O)NC2O)C3=O)cc1)c1ccc(OCc2ccnc(N)n2)cc1
• InChI: InChI=1S/C36H40N6O6/c1-36(2,23-6-11-27(12-7-23)48-21-25-16-18-39-35(37)40-25)22-4-9-26(10-5-22)47-19-3-17-38-24-8-13-28-29(20-24)34(46)42(33(28)45)30-14-15-31(43)41-32(30)44/h4-13,16,18,20,30-32,38,41,43-44H,3,14-15,17,19,21H2,1-2H3,(H2,37,39,40)
• InChIKey: PPKFUCAHOASXPY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione (CID 167437316) is 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(O)NC2O)C3=O)cc1)c1ccc(OCc2ccnc(N)n2)cc1.

What is the InChIKey of 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PPKFUCAHOASXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O6/c1-36(2,23-6-11-27(12-7-23)48-21-25-16-18-39-35(37)40-25)22-4-9-26(10-5-22)47-19-3-17-38-24-8-13-28-29(20-24)34(46)42(33(28)45)30-14-15-31(43)41-32(30)44/h4-13,16,18,20,30-32,38,41,43-44H,3,14-15,17,19,21H2,1-2H3,(H2,37,39,40).

What are the key properties of 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 652.75 g/mol, XLogP of 3.83, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167437316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).