(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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Related Compounds

(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
(1-methylcyclopropyl) 2-[[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58415106
(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338144
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58414696
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46836063
(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44820160
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[[(1R,5S)-9-(3,3,3-trifluoro-2-methylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 157364433
(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415033
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602

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).