3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid

C21H21FN4O2S — CID 138711990

IUPAC3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NSc1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-21(2,3)26-29-17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyNIZLQEZSQUARMO-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.63
Rot. Bonds5

About 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid

3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid (PubChem CID 138711990) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
PubChem CID138711990
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NSc1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-21(2,3)26-29-17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyNIZLQEZSQUARMO-UHFFFAOYSA-N
XLogP4.63
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid (CID 138711990) is 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid is CC(C)(C)NSc1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1.
What is the InChIKey of 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
The InChIKey is NIZLQEZSQUARMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-21(2,3)26-29-17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28).
What are the key properties of 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid?
3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 138711990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).