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

C20H27F3N6O4 — CID 22029585

IUPAC3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O2.C2HF3O2/c1-5-7-10-23-14-15(20-17(23)22-11-8-19-9-12-22)24(13(3)6-2)18(26)21(4)16(14)25;3-2(4,5)1(6)7/h13,19H,6,8-12H2,1-4H3;(H,6,7)
InChIKeyCZMSNCVKXZHHNS-UHFFFAOYSA-N
MW472.47 g/mol
LogP0.93
Rot. Bonds4

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

3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029585) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029585
Molecular FormulaC20H27F3N6O4
Molecular Weight472.47 g/mol
Exact Mass472.20
IUPAC Name3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O2.C2HF3O2/c1-5-7-10-23-14-15(20-17(23)22-11-8-19-9-12-22)24(13(3)6-2)18(26)21(4)16(14)25;3-2(4,5)1(6)7/h13,19H,6,8-12H2,1-4H3;(H,6,7)
InChIKeyCZMSNCVKXZHHNS-UHFFFAOYSA-N
XLogP0.93
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 50.93
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 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029585) is 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)CC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CZMSNCVKXZHHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.C2HF3O2/c1-5-7-10-23-14-15(20-17(23)22-11-8-19-9-12-22)24(13(3)6-2)18(26)21(4)16(14)25;3-2(4,5)1(6)7/h13,19H,6,8-12H2,1-4H3;(H,6,7).
What are the key properties of 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 472.47 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).