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

C17H19ClF3N7O4 — CID 87588535

IUPAC2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC(N)=O)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN7O2.C2HF3O2/c1-2-3-6-22-11-12(21-7-4-18-5-8-21)19-14(16)20-13(11)23(15(22)25)9-10(17)24;3-2(4,5)1(6)7/h18H,4-9H2,1H3,(H2,17,24);(H,6,7)
InChIKeyLGYRKEFDKYOHST-UHFFFAOYSA-N
MW477.83 g/mol
LogP-0.20
Rot. Bonds4

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

2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87588535) has the molecular formula C17H19ClF3N7O4 and a molecular weight of 477.83 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID87588535
Molecular FormulaC17H19ClF3N7O4
Molecular Weight477.83 g/mol
Exact Mass477.11
IUPAC Name2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC(N)=O)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN7O2.C2HF3O2/c1-2-3-6-22-11-12(21-7-4-18-5-8-21)19-14(16)20-13(11)23(15(22)25)9-10(17)24;3-2(4,5)1(6)7/h18H,4-9H2,1H3,(H2,17,24);(H,6,7)
InChIKeyLGYRKEFDKYOHST-UHFFFAOYSA-N
XLogP-0.20
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 5-0.20
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-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid (CID 87588535) is 2-(7-but-2-ynyl-2-chloro-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-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CC(N)=O)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LGYRKEFDKYOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O2.C2HF3O2/c1-2-3-6-22-11-12(21-7-4-18-5-8-21)19-14(16)20-13(11)23(15(22)25)9-10(17)24;3-2(4,5)1(6)7/h18H,4-9H2,1H3,(H2,17,24);(H,6,7).
What are the key properties of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid?
2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.83 g/mol, XLogP of -0.20, 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-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87588535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).