3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide

C21H19FN5O4PS — CID 156817108

IUPAC3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(CS(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C21H19FN5O4PS/c1-30-32(31-2)12-33(29)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyKLYMTCHXCQDVNZ-UHFFFAOYSA-N
MW487.45 g/mol
LogP3.66
Rot. Bonds8

About 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide

3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817108) has the molecular formula C21H19FN5O4PS and a molecular weight of 487.45 g/mol. Its IUPAC name is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817108
Molecular FormulaC21H19FN5O4PS
Molecular Weight487.45 g/mol
Exact Mass487.09
IUPAC Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(CS(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C21H19FN5O4PS/c1-30-32(31-2)12-33(29)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyKLYMTCHXCQDVNZ-UHFFFAOYSA-N
XLogP3.66
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

VE-821
CID 51000408
3-amino-6-(3-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 46834572
3-Amino-6-[4-[[2-(dimethylamino)-1-methylethyl]sulfonyl]phenyl]-N-phenyl-2-pyrazinecarboxamide
CID 52915004
3-amino-6-(4-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937555
3-amino-6-(2-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937254
3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937556
3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937557
3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyrazine-2-carboxamide
CID 52937558
3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937559
3-amino-6-(4-(tert-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937659
3-amino-6-(4-((4-hydroxybutan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937660
6-(4-methylsulfonylphenyl)-N-phenyl-3-(sulfamoylamino)pyrazine-2-carboxamide
CID 121382833

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide (CID 156817108) is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide is COP(CS(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is KLYMTCHXCQDVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN5O4PS/c1-30-32(31-2)12-33(29)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28).
What are the key properties of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).