5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C22H20N6O3S — CID 56943834

IUPAC5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cc1
InChIInChI=1S/C22H20N6O3S/c1-32(29,30)17-6-3-14(4-7-17)19-27-20(28-31-19)22(9-2-10-22)16-5-8-18(24-13-16)15-11-25-21(23)26-12-15/h3-8,11-13H,2,9-10H2,1H3,(H2,23,25,26)
InChIKeyIJAIQCOUOQTUTP-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.04
Rot. Bonds5

About 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56943834) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56943834
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cc1
InChIInChI=1S/C22H20N6O3S/c1-32(29,30)17-6-3-14(4-7-17)19-27-20(28-31-19)22(9-2-10-22)16-5-8-18(24-13-16)15-11-25-21(23)26-12-15/h3-8,11-13H,2,9-10H2,1H3,(H2,23,25,26)
InChIKeyIJAIQCOUOQTUTP-UHFFFAOYSA-N
XLogP3.04
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56943834) is 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cc1.
What is the InChIKey of 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is IJAIQCOUOQTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-32(29,30)17-6-3-14(4-7-17)19-27-20(28-31-19)22(9-2-10-22)16-5-8-18(24-13-16)15-11-25-21(23)26-12-15/h3-8,11-13H,2,9-10H2,1H3,(H2,23,25,26).
What are the key properties of 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 448.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).