tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate

C21H28N6O6 — CID 23536946

IUPACtert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OC
InChIInChI=1S/C21H28N6O6/c1-6-7-8-26-15-16(27(13-14(28)32-5)19(30)23-17(15)29)22-18(26)24-9-11-25(12-10-24)20(31)33-21(2,3)4/h8-13H2,1-5H3,(H,23,29,30)
InChIKeyXYRSWOSNEUQMAJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP0.14
Rot. Bonds4

About tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (PubChem CID 23536946) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
PubChem CID23536946
Molecular FormulaC21H28N6O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OC
InChIInChI=1S/C21H28N6O6/c1-6-7-8-26-15-16(27(13-14(28)32-5)19(30)23-17(15)29)22-18(26)24-9-11-25(12-10-24)20(31)33-21(2,3)4/h8-13H2,1-5H3,(H,23,29,30)
InChIKeyXYRSWOSNEUQMAJ-UHFFFAOYSA-N
XLogP0.14
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (CID 23536946) is tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OC.
What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The InChIKey is XYRSWOSNEUQMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-6-7-8-26-15-16(27(13-14(28)32-5)19(30)23-17(15)29)22-18(26)24-9-11-25(12-10-24)20(31)33-21(2,3)4/h8-13H2,1-5H3,(H,23,29,30).
What are the key properties of tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).