7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C21H22F3N7O4 — CID 68823841

IUPAC7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccc(=O)n(C)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O2.C2HF3O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)21-13-22-18(16)26(19(25)28)14-5-6-15(27)23(2)12-14;3-2(4,5)1(6)7/h5-6,12-13,20H,7-11H2,1-2H3;(H,6,7)
InChIKeyRUUXGNPQXLMTQU-UHFFFAOYSA-N
MW493.45 g/mol
LogP0.35
Rot. Bonds3

About 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823841) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823841
Molecular FormulaC21H22F3N7O4
Molecular Weight493.45 g/mol
Exact Mass493.17
IUPAC Name7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccc(=O)n(C)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O2.C2HF3O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)21-13-22-18(16)26(19(25)28)14-5-6-15(27)23(2)12-14;3-2(4,5)1(6)7/h5-6,12-13,20H,7-11H2,1-2H3;(H,6,7)
InChIKeyRUUXGNPQXLMTQU-UHFFFAOYSA-N
XLogP0.35
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823841) is 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(-c2ccc(=O)n(C)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is RUUXGNPQXLMTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2.C2HF3O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)21-13-22-18(16)26(19(25)28)14-5-6-15(27)23(2)12-14;3-2(4,5)1(6)7/h5-6,12-13,20H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 493.45 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).