7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C23H25ClF3N7O3 — CID 23071035

About 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23071035) has the molecular formula C23H25ClF3N7O3 and a molecular weight of 539.95 g/mol. Its IUPAC name is 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 23071035
• Molecular Formula: C23H25ClF3N7O3
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.17
• IUPAC Name: 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(Cl)cc3)n(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24ClN7O.C2HF3O2/c1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;3-2(4,5)1(6)7/h5-8,23H,9-14H2,1-2H3,(H,24,25);(H,6,7)
• InChIKey: HNLPRSJAMZTVCO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 117.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23071035) is 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(Cl)cc3)n(C)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is HNLPRSJAMZTVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O.C2HF3O2/c1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;3-2(4,5)1(6)7/h5-8,23H,9-14H2,1-2H3,(H,24,25);(H,6,7).

What are the key properties of 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 539.95 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23071035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).