3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine

C25H25FN6O3S — CID 59472335

IUPAC3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C25H25FN6O3S/c1-28-13-15-2-7-19(20(26)12-15)24-31-32-25(35-24)22-23(27)29-14-21(30-22)16-3-5-17(6-4-16)36(33)18-8-10-34-11-9-18/h2-7,12,14,18,28H,8-11,13H2,1H3,(H2,27,29)
InChIKeyCCRXZPLSNBEUGK-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.59
Rot. Bonds7

About 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine

3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine (PubChem CID 59472335) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
PubChem CID59472335
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C25H25FN6O3S/c1-28-13-15-2-7-19(20(26)12-15)24-31-32-25(35-24)22-23(27)29-14-21(30-22)16-3-5-17(6-4-16)36(33)18-8-10-34-11-9-18/h2-7,12,14,18,28H,8-11,13H2,1H3,(H2,27,29)
InChIKeyCCRXZPLSNBEUGK-UHFFFAOYSA-N
XLogP3.59
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine (CID 59472335) is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)c(F)c1.
What is the InChIKey of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The InChIKey is CCRXZPLSNBEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-28-13-15-2-7-19(20(26)12-15)24-31-32-25(35-24)22-23(27)29-14-21(30-22)16-3-5-17(6-4-16)36(33)18-8-10-34-11-9-18/h2-7,12,14,18,28H,8-11,13H2,1H3,(H2,27,29).
What are the key properties of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine has a molecular weight of 508.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59472335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).