propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate

C21H25FN4O5S — CID 46931574

IUPACpropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CN(C(=O)OC(C)C)C2CC12
InChIInChI=1S/C21H25FN4O5S/c1-11(2)30-21(27)26-9-18(14-8-17(14)26)31-20-12(3)19(23-10-24-20)25-16-6-5-13(7-15(16)22)32(4,28)29/h5-7,10-11,14,17-18H,8-9H2,1-4H3,(H,23,24,25)
InChIKeyVKUFYCSVICLSDT-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.07
Rot. Bonds6

About propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate

propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 46931574) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID46931574
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CN(C(=O)OC(C)C)C2CC12
InChIInChI=1S/C21H25FN4O5S/c1-11(2)30-21(27)26-9-18(14-8-17(14)26)31-20-12(3)19(23-10-24-20)25-16-6-5-13(7-15(16)22)32(4,28)29/h5-7,10-11,14,17-18H,8-9H2,1-4H3,(H,23,24,25)
InChIKeyVKUFYCSVICLSDT-UHFFFAOYSA-N
XLogP3.07
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 46931574) is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CN(C(=O)OC(C)C)C2CC12.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VKUFYCSVICLSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-11(2)30-21(27)26-9-18(14-8-17(14)26)31-20-12(3)19(23-10-24-20)25-16-6-5-13(7-15(16)22)32(4,28)29/h5-7,10-11,14,17-18H,8-9H2,1-4H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 46931574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).