[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate

C20H23F3N6O4 — CID 162549158

IUPAC[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(C)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCNC(OC(=O)C(F)(F)F)C1)n2CC#CC
InChIInChI=1S/C20H23F3N6O4/c1-5-6-8-28-14-15(29(10-12(2)3)19(32)26(4)16(14)30)25-18(28)27-9-7-24-13(11-27)33-17(31)20(21,22)23/h13,24H,2,7-11H2,1,3-4H3
InChIKeyMKEUVUPNNDUALE-UHFFFAOYSA-N
MW468.44 g/mol
LogP0.34
Rot. Bonds5

About [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate

[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 162549158) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID162549158
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(C)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCNC(OC(=O)C(F)(F)F)C1)n2CC#CC
InChIInChI=1S/C20H23F3N6O4/c1-5-6-8-28-14-15(29(10-12(2)3)19(32)26(4)16(14)30)25-18(28)27-9-7-24-13(11-27)33-17(31)20(21,22)23/h13,24H,2,7-11H2,1,3-4H3
InChIKeyMKEUVUPNNDUALE-UHFFFAOYSA-N
XLogP0.34
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate (CID 162549158) is [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate is C=C(C)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCNC(OC(=O)C(F)(F)F)C1)n2CC#CC.
What is the InChIKey of [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MKEUVUPNNDUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-5-6-8-28-14-15(29(10-12(2)3)19(32)26(4)16(14)30)25-18(28)27-9-7-24-13(11-27)33-17(31)20(21,22)23/h13,24H,2,7-11H2,1,3-4H3.
What are the key properties of [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate?
[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 468.44 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162549158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).