7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C26H31F3N6O5 — CID 22029849

IUPAC7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O3.C2HF3O2/c1-3-4-13-29-20-21(26-23(29)28-15-11-25-12-16-28)30(24(32)27(2)22(20)31)14-8-17-33-18-19-9-6-5-7-10-19;3-2(4,5)1(6)7/h5-7,9-10,25H,8,11-18H2,1-2H3;(H,6,7)
InChIKeyGFKQQCNCYKMGSY-UHFFFAOYSA-N
MW564.57 g/mol
LogP1.57
Rot. Bonds8

About 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029849) has the molecular formula C26H31F3N6O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029849
Molecular FormulaC26H31F3N6O5
Molecular Weight564.57 g/mol
Exact Mass564.23
IUPAC Name7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O3.C2HF3O2/c1-3-4-13-29-20-21(26-23(29)28-15-11-25-12-16-28)30(24(32)27(2)22(20)31)14-8-17-33-18-19-9-6-5-7-10-19;3-2(4,5)1(6)7/h5-7,9-10,25H,8,11-18H2,1-2H3;(H,6,7)
InChIKeyGFKQQCNCYKMGSY-UHFFFAOYSA-N
XLogP1.57
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029849) is 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCOCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is GFKQQCNCYKMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.C2HF3O2/c1-3-4-13-29-20-21(26-23(29)28-15-11-25-12-16-28)30(24(32)27(2)22(20)31)14-8-17-33-18-19-9-6-5-7-10-19;3-2(4,5)1(6)7/h5-7,9-10,25H,8,11-18H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 564.57 g/mol, XLogP of 1.57, 8 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-3-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).