7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 22029381

IUPAC7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)20(4)17(25)23(12(2)3)15(13)24;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3;(H,6,7)
InChIKeyLETSHPJTPLMPGC-UHFFFAOYSA-N
MW458.44 g/mol
LogP0.54
Rot. Bonds3

About 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029381) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029381
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)20(4)17(25)23(12(2)3)15(13)24;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3;(H,6,7)
InChIKeyLETSHPJTPLMPGC-UHFFFAOYSA-N
XLogP0.54
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029381) is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)C)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LETSHPJTPLMPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)20(4)17(25)23(12(2)3)15(13)24;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).