7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid

C22H24F3N7O4 — CID 23070802

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;3-2(4,5)1(6)7/h5-8,21H,9-14H2,1-2H3;(H,6,7)
InChIKeyWFIQUNIDEZWQSE-UHFFFAOYSA-N
MW507.47 g/mol
LogP1.17
Rot. Bonds5

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070802) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070802
Molecular FormulaC22H24F3N7O4
Molecular Weight507.47 g/mol
Exact Mass507.18
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;3-2(4,5)1(6)7/h5-8,21H,9-14H2,1-2H3;(H,6,7)
InChIKeyWFIQUNIDEZWQSE-UHFFFAOYSA-N
XLogP1.17
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 51.17
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-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid (CID 23070802) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is WFIQUNIDEZWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;3-2(4,5)1(6)7/h5-8,21H,9-14H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).