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

C25H23F4N5O4 — CID 69115099

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

8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 69115099) has the molecular formula C25H23F4N5O4 and a molecular weight of 533.48 g/mol. Its IUPAC name is 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 69115099
• Molecular Formula: C25H23F4N5O4
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.17
• IUPAC Name: 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22FN5O2.C2HF3O2/c24-18-4-2-1-3-16(18)13-29-22(30)20-21(28(23(29)31)12-15-5-6-15)27-19(26-20)11-14-7-9-17(25)10-8-14;3-2(4,5)1(6)7/h1-4,7-10,15H,5-6,11-13,25H2,(H,26,27);(H,6,7)
• InChIKey: MQIJYQGETVVWLX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 136.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 69115099) is 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid is Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is MQIJYQGETVVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2.C2HF3O2/c24-18-4-2-1-3-16(18)13-29-22(30)20-21(28(23(29)31)12-15-5-6-15)27-19(26-20)11-14-7-9-17(25)10-8-14;3-2(4,5)1(6)7/h1-4,7-10,15H,5-6,11-13,25H2,(H,26,27);(H,6,7).

What are the key properties of 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid?

8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 533.48 g/mol, XLogP of 3.29, 6 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-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69115099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).