tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate

C22H26FN5O6S — CID 54582152

IUPACtert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2[nH]c(=O)n3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H26FN5O6S/c1-22(2,3)34-21(30)27-9-7-13(8-10-27)33-19-17-18(24-12-25-19)28(20(29)26-17)16-6-5-14(11-15(16)23)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,26,29)
InChIKeyAXLNAZYMBNKFJO-UHFFFAOYSA-N
MW507.54 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate (PubChem CID 54582152) has the molecular formula C22H26FN5O6S and a molecular weight of 507.54 g/mol. Its IUPAC name is tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate
PubChem CID54582152
Molecular FormulaC22H26FN5O6S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Nametert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2[nH]c(=O)n3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H26FN5O6S/c1-22(2,3)34-21(30)27-9-7-13(8-10-27)33-19-17-18(24-12-25-19)28(20(29)26-17)16-6-5-14(11-15(16)23)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,26,29)
InChIKeyAXLNAZYMBNKFJO-UHFFFAOYSA-N
XLogP2.43
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate (CID 54582152) is tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2[nH]c(=O)n3-c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate?
The InChIKey is AXLNAZYMBNKFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O6S/c1-22(2,3)34-21(30)27-9-7-13(8-10-27)33-19-17-18(24-12-25-19)28(20(29)26-17)16-6-5-14(11-15(16)23)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 54582152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).