8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid

C25H25F4N5O4 — CID 69115638

IUPAC8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O2.C2HF3O2/c1-2-3-12-28-21-20(26-19(27-21)13-15-8-10-17(25)11-9-15)22(30)29(23(28)31)14-16-6-4-5-7-18(16)24;3-2(4,5)1(6)7/h4-11H,2-3,12-14,25H2,1H3,(H,26,27);(H,6,7)
InChIKeyUXTMVOJQHBIRLE-UHFFFAOYSA-N
MW535.50 g/mol
LogP3.68
Rot. Bonds7

About 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid

8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 69115638) has the molecular formula C25H25F4N5O4 and a molecular weight of 535.50 g/mol. Its IUPAC name is 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID69115638
Molecular FormulaC25H25F4N5O4
Molecular Weight535.50 g/mol
Exact Mass535.18
IUPAC Name8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O2.C2HF3O2/c1-2-3-12-28-21-20(26-19(27-21)13-15-8-10-17(25)11-9-15)22(30)29(23(28)31)14-16-6-4-5-7-18(16)24;3-2(4,5)1(6)7/h4-11H,2-3,12-14,25H2,1H3,(H,26,27);(H,6,7)
InChIKeyUXTMVOJQHBIRLE-UHFFFAOYSA-N
XLogP3.68
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 69115638) is 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UXTMVOJQHBIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2.C2HF3O2/c1-2-3-12-28-21-20(26-19(27-21)13-15-8-10-17(25)11-9-15)22(30)29(23(28)31)14-16-6-4-5-7-18(16)24;3-2(4,5)1(6)7/h4-11H,2-3,12-14,25H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 535.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69115638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).