1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C25H25ClF3N5O5 — CID 90441025

About 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90441025) has the molecular formula C25H25ClF3N5O5 and a molecular weight of 567.95 g/mol. Its IUPAC name is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• PubChem CID: 90441025
• Molecular Formula: C25H25ClF3N5O5
• Molecular Weight: 567.95 g/mol
• Exact Mass: 567.15
• IUPAC Name: 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• SMILES: CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O
• InChI: InChI=1S/C25H25ClF3N5O5/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29/h5-9,13-14H,3-4,10-12,15H2,1-2H3
• InChIKey: XWSSTXILXDVUMK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 102.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The IUPAC name of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90441025) is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

What is the SMILES notation for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The canonical SMILES for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.

What is the InChIKey of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The InChIKey is XWSSTXILXDVUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O5/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29/h5-9,13-14H,3-4,10-12,15H2,1-2H3.

What are the key properties of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 567.95 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90441025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).