3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine

C20H26N6O3S — CID 56839984

IUPAC3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(NCCS(C)(=O)=O)n1
InChIInChI=1S/C20H26N6O3S/c1-13(2)20(3,17-25-19(29-26-17)22-9-10-30(4,27)28)16-7-5-14(6-8-16)15-11-23-18(21)24-12-15/h5-8,11-13H,9-10H2,1-4H3,(H2,21,23,24)(H,22,25,26)
InChIKeyKSOGFCIEMMQHJF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.53
Rot. Bonds8

About 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine

3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 56839984) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine
PubChem CID56839984
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(NCCS(C)(=O)=O)n1
InChIInChI=1S/C20H26N6O3S/c1-13(2)20(3,17-25-19(29-26-17)22-9-10-30(4,27)28)16-7-5-14(6-8-16)15-11-23-18(21)24-12-15/h5-8,11-13H,9-10H2,1-4H3,(H2,21,23,24)(H,22,25,26)
InChIKeyKSOGFCIEMMQHJF-UHFFFAOYSA-N
XLogP2.53
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine (CID 56839984) is 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(NCCS(C)(=O)=O)n1.
What is the InChIKey of 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is KSOGFCIEMMQHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13(2)20(3,17-25-19(29-26-17)22-9-10-30(4,27)28)16-7-5-14(6-8-16)15-11-23-18(21)24-12-15/h5-8,11-13H,9-10H2,1-4H3,(H2,21,23,24)(H,22,25,26).
What are the key properties of 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine?
3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 430.53 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-N-(2-methylsulfonylethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 56839984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).