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

C20H20F3N7O4 — CID 68822502

IUPAC7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N7O2.C2HF3O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13;3-2(4,5)1(6)7/h4-5,11-12,19H,6-10H2,1H3,(H,20,26);(H,6,7)
InChIKeyZEUHGPYVEGGEDN-UHFFFAOYSA-N
MW479.42 g/mol
LogP0.34
Rot. Bonds3

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

7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68822502) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68822502
Molecular FormulaC20H20F3N7O4
Molecular Weight479.42 g/mol
Exact Mass479.15
IUPAC Name7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N7O2.C2HF3O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13;3-2(4,5)1(6)7/h4-5,11-12,19H,6-10H2,1H3,(H,20,26);(H,6,7)
InChIKeyZEUHGPYVEGGEDN-UHFFFAOYSA-N
XLogP0.34
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7,9-Bis(but-2-ynyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 23085270
7-But-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
2-Amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822369
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822501
7-But-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822753
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
7-But-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823102
7-But-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823108
9-Methyl-7-(3-methylbut-2-enyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823168
7-But-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823329
7-(2-Butynyl)-9-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-6-(piperazin-1-yl)-7,9-dihydropurin-8-one trifluoroacetic acid salt
CID 68823841
2-(7-But-2-ynyl-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
CID 68823920

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68822502) is 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZEUHGPYVEGGEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.C2HF3O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13;3-2(4,5)1(6)7/h4-5,11-12,19H,6-10H2,1H3,(H,20,26);(H,6,7).
What are the key properties of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.42 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68822502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).