2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid

C17H20F3N7O4 — CID 68823920

IUPAC2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC(N)=O)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N7O2.C2HF3O2/c1-2-3-6-21-12-13(20-7-4-17-5-8-20)18-10-19-14(12)22(15(21)24)9-11(16)23;3-2(4,5)1(6)7/h10,17H,4-9H2,1H3,(H2,16,23);(H,6,7)
InChIKeyKUBMQTWWHBTHPJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP-0.86
Rot. Bonds4

About 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid

2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68823920) has the molecular formula C17H20F3N7O4 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID68823920
Molecular FormulaC17H20F3N7O4
Molecular Weight443.39 g/mol
Exact Mass443.15
IUPAC Name2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC(N)=O)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N7O2.C2HF3O2/c1-2-3-6-21-12-13(20-7-4-17-5-8-20)18-10-19-14(12)22(15(21)24)9-11(16)23;3-2(4,5)1(6)7/h10,17H,4-9H2,1H3,(H2,16,23);(H,6,7)
InChIKeyKUBMQTWWHBTHPJ-UHFFFAOYSA-N
XLogP-0.86
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid (CID 68823920) is 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CC(N)=O)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUBMQTWWHBTHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2.C2HF3O2/c1-2-3-6-21-12-13(20-7-4-17-5-8-20)18-10-19-14(12)22(15(21)24)9-11(16)23;3-2(4,5)1(6)7/h10,17H,4-9H2,1H3,(H2,16,23);(H,6,7).
What are the key properties of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.39 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).