7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H24ClF3N4O5 — CID 130446133

About 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 130446133) has the molecular formula C26H24ClF3N4O5 and a molecular weight of 564.95 g/mol. Its IUPAC name is 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 130446133
• Molecular Formula: C26H24ClF3N4O5
• Molecular Weight: 564.95 g/mol
• Exact Mass: 564.14
• IUPAC Name: 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: Cn1c(=O)n(CC2(CO)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2CC1=CC=C(Cl)CC=C1
• InChI: InChI=1S/C26H24ClF3N4O5/c1-32-21-20(22(36)34(24(32)37)14-25(15-35)10-11-25)33(13-16-4-2-5-17(27)9-8-16)23(31-21)38-18-6-3-7-19(12-18)39-26(28,29)30/h2-4,6-9,12,35H,5,10-11,13-15H2,1H3
• InChIKey: ADEUPCFXPFWNML-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 130446133) is 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CC2(CO)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2CC1=CC=C(Cl)CC=C1.

What is the InChIKey of 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The InChIKey is ADEUPCFXPFWNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O5/c1-32-21-20(22(36)34(24(32)37)14-25(15-35)10-11-25)33(13-16-4-2-5-17(27)9-8-16)23(31-21)38-18-6-3-7-19(12-18)39-26(28,29)30/h2-4,6-9,12,35H,5,10-11,13-15H2,1H3.

What are the key properties of 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 564.95 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorocyclohepta-1,3,6-trien-1-yl)methyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 130446133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).