5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine

C21H21FN4O2S — CID 137396065

IUPAC5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3cccnc3S(=O)CC3CCOCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-18-10-15(3-4-17(18)19-11-26-20(23)12-25-19)16-2-1-7-24-21(16)29(27)13-14-5-8-28-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,26)
InChIKeyUAODEUVNCJUISG-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.46
Rot. Bonds5

About 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine

5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine (PubChem CID 137396065) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine
PubChem CID137396065
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3cccnc3S(=O)CC3CCOCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-18-10-15(3-4-17(18)19-11-26-20(23)12-25-19)16-2-1-7-24-21(16)29(27)13-14-5-8-28-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,26)
InChIKeyUAODEUVNCJUISG-UHFFFAOYSA-N
XLogP3.46
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine (CID 137396065) is 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine is Nc1cnc(-c2ccc(-c3cccnc3S(=O)CC3CCOCC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The InChIKey is UAODEUVNCJUISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-18-10-15(3-4-17(18)19-11-26-20(23)12-25-19)16-2-1-7-24-21(16)29(27)13-14-5-8-28-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,26).
What are the key properties of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 137396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).