7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C18H20F6N6O4 — CID 22029408

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6O2.C2HF3O2/c1-3-4-7-24-11-12(21-14(24)23-8-5-20-6-9-23)25(10-16(17,18)19)15(27)22(2)13(11)26;3-2(4,5)1(6)7/h20H,5-10H2,1-2H3;(H,6,7)
InChIKeyCNMYXYZUTYMOAD-UHFFFAOYSA-N
MW498.38 g/mol
LogP0.53
Rot. Bonds3

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029408) has the molecular formula C18H20F6N6O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029408
Molecular FormulaC18H20F6N6O4
Molecular Weight498.38 g/mol
Exact Mass498.15
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6O2.C2HF3O2/c1-3-4-7-24-11-12(21-14(24)23-8-5-20-6-9-23)25(10-16(17,18)19)15(27)22(2)13(11)26;3-2(4,5)1(6)7/h20H,5-10H2,1-2H3;(H,6,7)
InChIKeyCNMYXYZUTYMOAD-UHFFFAOYSA-N
XLogP0.53
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 50.53
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-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029408) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CNMYXYZUTYMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2.C2HF3O2/c1-3-4-7-24-11-12(21-14(24)23-8-5-20-6-9-23)25(10-16(17,18)19)15(27)22(2)13(11)26;3-2(4,5)1(6)7/h20H,5-10H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 498.38 g/mol, XLogP of 0.53, 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-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).