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

C25H24FN5O4S — CID 59472315

IUPAC3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H24FN5O4S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(35-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)36(32,33)18-8-9-34-14-18/h2-7,10-11,13,18,28H,8-9,12,14H2,1H3,(H2,27,29)
InChIKeyAAXMEODDVPGFNZ-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.47
Rot. Bonds7

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

3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59472315) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59472315
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H24FN5O4S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(35-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)36(32,33)18-8-9-34-14-18/h2-7,10-11,13,18,28H,8-9,12,14H2,1H3,(H2,27,29)
InChIKeyAAXMEODDVPGFNZ-UHFFFAOYSA-N
XLogP3.47
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59472315) is 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)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-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=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-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is AAXMEODDVPGFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-28-12-15-2-7-19(20(26)10-15)21-11-23(35-31-21)24-25(27)29-13-22(30-24)16-3-5-17(6-4-16)36(32,33)18-8-9-34-14-18/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-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 509.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59472315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).