7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 68823102

IUPAC7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(OCC)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-4-7-11-23-14-15(22-12-8-19-9-13-22)20-17(26-6-3)21-16(14)24(10-5-2)18(23)25;3-2(4,5)1(6)7/h5,19H,2,6,8-13H2,1,3H3;(H,6,7)
InChIKeySESYLWIECASPMZ-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.24
Rot. Bonds6

About 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823102) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823102
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(OCC)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-4-7-11-23-14-15(22-12-8-19-9-13-22)20-17(26-6-3)21-16(14)24(10-5-2)18(23)25;3-2(4,5)1(6)7/h5,19H,2,6,8-13H2,1,3H3;(H,6,7)
InChIKeySESYLWIECASPMZ-UHFFFAOYSA-N
XLogP1.24
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-But-2-ynyl-9-(cyclopropylmethyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 9934413
7,9-Bis(but-2-ynyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 23085270
2-(7-But-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 23085362
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-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822502
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-(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
2-But-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823270

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823102) is 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid is C=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(OCC)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is SESYLWIECASPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-4-7-11-23-14-15(22-12-8-19-9-13-22)20-17(26-6-3)21-16(14)24(10-5-2)18(23)25;3-2(4,5)1(6)7/h5,19H,2,6,8-13H2,1,3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).