7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione

C24H24ClF3N5O4+ — CID 144707105

About 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione (PubChem CID 144707105) has the molecular formula C24H24ClF3N5O4+ and a molecular weight of 538.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione
• PubChem CID: 144707105
• Molecular Formula: C24H24ClF3N5O4+
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.15
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione
• SMILES: COCCCN1C(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)[NH+](C)C1=O
• InChI: InChI=1S/C24H23ClF3N5O4/c1-31-20-19(21(34)32(23(31)35)11-4-12-36-2)33(14-15-7-9-16(25)10-8-15)22(30-20)29-17-5-3-6-18(13-17)37-24(26,27)28/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,29,30)/p+1
• InChIKey: DVBKVJGGBBNZDX-UHFFFAOYSA-O
• XLogP: 3.99
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione (CID 144707105) is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione is COCCCN1C(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)[NH+](C)C1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione?

The InChIKey is DVBKVJGGBBNZDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-31-20-19(21(34)32(23(31)35)11-4-12-36-2)33(14-15-7-9-16(25)10-8-15)22(30-20)29-17-5-3-6-18(13-17)37-24(26,27)28/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,29,30)/p+1.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione has a molecular weight of 538.93 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]-3H-purin-3-ium-2,6-dione is sourced from PubChem (CID 144707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).