1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H29F3N6O5 — CID 130445389

About 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 130445389) has the molecular formula C26H29F3N6O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 130445389
• Molecular Formula: C26H29F3N6O5
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCON)c(=O)n3C)cc1
• InChI: InChI=1S/C26H29F3N6O5/c1-32(2)15-17-8-10-18(11-9-17)16-35-21-22(33(3)25(37)34(23(21)36)12-5-13-38-30)31-24(35)39-19-6-4-7-20(14-19)40-26(27,28)29/h4,6-11,14H,5,12-13,15-16,30H2,1-3H3
• InChIKey: QBDWIPPAASXVDJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 130445389) is 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCON)c(=O)n3C)cc1.

What is the InChIKey of 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is QBDWIPPAASXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O5/c1-32(2)15-17-8-10-18(11-9-17)16-35-21-22(33(3)25(37)34(23(21)36)12-5-13-38-30)31-24(35)39-19-6-4-7-20(14-19)40-26(27,28)29/h4,6-11,14H,5,12-13,15-16,30H2,1-3H3.

What are the key properties of 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 562.55 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 130445389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).