tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate

C20H21FN6O3 — CID 54767361

IUPACtert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate
SMILESCC(CC(=O)OC(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIInChI=1S/C20H21FN6O3/c1-11(7-16(28)30-20(2,3)4)27-18-13(24-19(27)29)8-23-17(25-18)14-9-22-15-6-5-12(21)10-26(14)15/h5-6,8-11H,7H2,1-4H3,(H,24,29)
InChIKeyXTTSZTLHSIFUKY-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate

tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate (PubChem CID 54767361) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate
PubChem CID54767361
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate
SMILESCC(CC(=O)OC(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIInChI=1S/C20H21FN6O3/c1-11(7-16(28)30-20(2,3)4)27-18-13(24-19(27)29)8-23-17(25-18)14-9-22-15-6-5-12(21)10-26(14)15/h5-6,8-11H,7H2,1-4H3,(H,24,29)
InChIKeyXTTSZTLHSIFUKY-UHFFFAOYSA-N
XLogP2.87
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate?
The IUPAC name of tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate (CID 54767361) is tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate?
The canonical SMILES for tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate is CC(CC(=O)OC(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21.
What is the InChIKey of tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate?
The InChIKey is XTTSZTLHSIFUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-11(7-16(28)30-20(2,3)4)27-18-13(24-19(27)29)8-23-17(25-18)14-9-22-15-6-5-12(21)10-26(14)15/h5-6,8-11H,7H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate?
tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate has a molecular weight of 412.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate is sourced from PubChem (CID 54767361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).