3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane

C24H28ClN3O7S2 — CID 58414900

IUPAC3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C24H28ClN3O7S2/c1-33-22-23(34-16-10-14-2-3-15(11-16)28(14)37(31,32)18-6-7-18)26-13-27-24(22)35-21-9-8-19(12-20(21)25)36(29,30)17-4-5-17/h8-9,12-18H,2-7,10-11H2,1H3
InChIKeyYBCYJFYFMHPNJG-UHFFFAOYSA-N
MW570.09 g/mol
LogP3.73
Rot. Bonds9

About 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane

3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 58414900) has the molecular formula C24H28ClN3O7S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID58414900
Molecular FormulaC24H28ClN3O7S2
Molecular Weight570.09 g/mol
Exact Mass569.11
IUPAC Name3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C24H28ClN3O7S2/c1-33-22-23(34-16-10-14-2-3-15(11-16)28(14)37(31,32)18-6-7-18)26-13-27-24(22)35-21-9-8-19(12-20(21)25)36(29,30)17-4-5-17/h8-9,12-18H,2-7,10-11H2,1H3
InChIKeyYBCYJFYFMHPNJG-UHFFFAOYSA-N
XLogP3.73
TPSA124.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane (CID 58414900) is 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane is COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is YBCYJFYFMHPNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O7S2/c1-33-22-23(34-16-10-14-2-3-15(11-16)28(14)37(31,32)18-6-7-18)26-13-27-24(22)35-21-9-8-19(12-20(21)25)36(29,30)17-4-5-17/h8-9,12-18H,2-7,10-11H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane?
3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 570.09 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).