(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

C23H27FN4O5S — CID 58414589

IUPAC(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC1N2C(=O)OC1(C)CC1
InChIInChI=1S/C23H27FN4O5S/c1-13-20(27-17-6-5-15(11-16(17)24)34(3,30)31)25-12-26-21(13)32-19-10-14-4-7-18(19)28(14)22(29)33-23(2)8-9-23/h5-6,11-12,14,18-19H,4,7-10H2,1-3H3,(H,25,26,27)
InChIKeyFWMDMVLHFYUTJZ-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.74
Rot. Bonds6

About (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 58414589) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID58414589
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC1N2C(=O)OC1(C)CC1
InChIInChI=1S/C23H27FN4O5S/c1-13-20(27-17-6-5-15(11-16(17)24)34(3,30)31)25-12-26-21(13)32-19-10-14-4-7-18(19)28(14)22(29)33-23(2)8-9-23/h5-6,11-12,14,18-19H,4,7-10H2,1-3H3,(H,25,26,27)
InChIKeyFWMDMVLHFYUTJZ-UHFFFAOYSA-N
XLogP3.74
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 58414589) is (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC1N2C(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is FWMDMVLHFYUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-13-20(27-17-6-5-15(11-16(17)24)34(3,30)31)25-12-26-21(13)32-19-10-14-4-7-18(19)28(14)22(29)33-23(2)8-9-23/h5-6,11-12,14,18-19H,4,7-10H2,1-3H3,(H,25,26,27).
What are the key properties of (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 58414589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).