(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C21H26F3N5O4 — CID 27112491

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(CC(F)(F)F)c1C)n2CC
InChIInChI=1S/C21H26F3N5O4/c1-5-7-8-28-17-16(18(30)26-20(28)32)27(6-2)15(25-17)10-33-19(31)14-9-12(3)29(13(14)4)11-21(22,23)24/h9H,5-8,10-11H2,1-4H3,(H,26,30,32)
InChIKeyLPNJAKQOOJMKAR-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.04
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 27112491) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID27112491
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(CC(F)(F)F)c1C)n2CC
InChIInChI=1S/C21H26F3N5O4/c1-5-7-8-28-17-16(18(30)26-20(28)32)27(6-2)15(25-17)10-33-19(31)14-9-12(3)29(13(14)4)11-21(22,23)24/h9H,5-8,10-11H2,1-4H3,(H,26,30,32)
InChIKeyLPNJAKQOOJMKAR-UHFFFAOYSA-N
XLogP3.04
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 27112491) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(CC(F)(F)F)c1C)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is LPNJAKQOOJMKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-5-7-8-28-17-16(18(30)26-20(28)32)27(6-2)15(25-17)10-33-19(31)14-9-12(3)29(13(14)4)11-21(22,23)24/h9H,5-8,10-11H2,1-4H3,(H,26,30,32).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 27112491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).