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

C25H24FN5O3S — CID 59472047

IUPAC3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H24FN5O3S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(34-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)35(32)18-8-9-33-14-18/h2-7,10-11,13,18,28H,8-9,12,14H2,1H3,(H2,27,29)
InChIKeyXSCABWMCUGJLTN-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.80
Rot. Bonds7

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

3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine (PubChem CID 59472047) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
PubChem CID59472047
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H24FN5O3S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(34-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)35(32)18-8-9-33-14-18/h2-7,10-11,13,18,28H,8-9,12,14H2,1H3,(H2,27,29)
InChIKeyXSCABWMCUGJLTN-UHFFFAOYSA-N
XLogP3.80
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine (CID 59472047) is 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1.
What is the InChIKey of 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The InChIKey is XSCABWMCUGJLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(34-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)35(32)18-8-9-33-14-18/h2-7,10-11,13,18,28H,8-9,12,14H2,1H3,(H2,27,29).
What are the key properties of 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59472047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).