6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine

C63H63F7N26O2 — CID 158200961

About 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine

6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine (PubChem CID 158200961) has the molecular formula C63H63F7N26O2 and a molecular weight of 1349.36 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine.

Molecular Properties

• Compound Name: 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine
• PubChem CID: 158200961
• Molecular Formula: C63H63F7N26O2
• Molecular Weight: 1349.36 g/mol
• Exact Mass: 1348.55
• IUPAC Name: 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine
• SMILES: Cc1ccc(C)c(N2CCN(c3ncnc4nc[nH]c34)CC2)c1.FC(F)(F)c1cccnc1N1CCN(c2ncnc3nc[nH]c23)CC1.Fc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncnc3nc[nH]c23)CC1
• InChI: InChI=1S/C17H20N6.C16H14F3N7O2.C15H14F3N7.C15H15FN6/c1-12-3-4-13(2)14(9-12)22-5-7-23(8-6-22)17-15-16(19-10-18-15)20-11-21-17;17-16(18,19)10-1-2-11(12(7-10)26(27)28)24-3-5-25(6-4-24)15-13-14(21-8-20-13)22-9-23-15;16-15(17,18)10-2-1-3-19-13(10)24-4-6-25(7-5-24)14-11-12(21-8-20-11)22-9-23-14;16-11-1-3-12(4-2-11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20,21);1-2,7-9H,3-6H2,(H,20,21,22,23);1-3,8-9H,4-7H2,(H,20,21,22,23);1-4,9-10H,5-8H2,(H,17,18,19,20)
• InChIKey: GAXTTXSBZIOBOO-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 299.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.36
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine?

The IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine (CID 158200961) is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine.

What is the SMILES notation for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine?

The canonical SMILES for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine is Cc1ccc(C)c(N2CCN(c3ncnc4nc[nH]c34)CC2)c1.FC(F)(F)c1cccnc1N1CCN(c2ncnc3nc[nH]c23)CC1.Fc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncnc3nc[nH]c23)CC1.

What is the InChIKey of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine?

The InChIKey is GAXTTXSBZIOBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.C16H14F3N7O2.C15H14F3N7.C15H15FN6/c1-12-3-4-13(2)14(9-12)22-5-7-23(8-6-22)17-15-16(19-10-18-15)20-11-21-17;17-16(18,19)10-1-2-11(12(7-10)26(27)28)24-3-5-25(6-4-24)15-13-14(21-8-20-13)22-9-23-15;16-15(17,18)10-2-1-3-19-13(10)24-4-6-25(7-5-24)14-11-12(21-8-20-11)22-9-23-14;16-11-1-3-12(4-2-11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20,21);1-2,7-9H,3-6H2,(H,20,21,22,23);1-3,8-9H,4-7H2,(H,20,21,22,23);1-4,9-10H,5-8H2,(H,17,18,19,20).

What are the key properties of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine?

6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine has a molecular weight of 1349.36 g/mol, XLogP of 8.81, 9 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-7H-purine;6-[4-(4-fluorophenyl)piperazin-1-yl]-7H-purine;6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine;6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7H-purine is sourced from PubChem (CID 158200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).