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

C19H23F3N6O4 — CID 68823067

IUPAC7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(OC)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h5,18H,2,7-12H2,1,3H3;(H,6,7)
InChIKeyWMOCSSQAGDMINW-UHFFFAOYSA-N
MW456.43 g/mol
LogP0.85
Rot. Bonds5

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

7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823067) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823067
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(OC)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h5,18H,2,7-12H2,1,3H3;(H,6,7)
InChIKeyWMOCSSQAGDMINW-UHFFFAOYSA-N
XLogP0.85
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823067) is 7-but-2-ynyl-2-methoxy-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-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-methoxy-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(OC)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is WMOCSSQAGDMINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h5,18H,2,7-12H2,1,3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 0.85, 5 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-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).