1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone

C24H27FN3O6PS — CID 158769094

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC
InChIInChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)15-36(31,32)22-11-8-17(12-19(22)25)13-21(29)23-24(26)27-14-20(28-23)18-9-6-16(3)7-10-18/h6-12,14H,4-5,13,15H2,1-3H3,(H2,26,27)
InChIKeyJKQJHXYNSCSNLP-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.60
Rot. Bonds11

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone (PubChem CID 158769094) has the molecular formula C24H27FN3O6PS and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
PubChem CID158769094
Molecular FormulaC24H27FN3O6PS
Molecular Weight535.53 g/mol
Exact Mass535.13
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC
InChIInChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)15-36(31,32)22-11-8-17(12-19(22)25)13-21(29)23-24(26)27-14-20(28-23)18-9-6-16(3)7-10-18/h6-12,14H,4-5,13,15H2,1-3H3,(H2,26,27)
InChIKeyJKQJHXYNSCSNLP-UHFFFAOYSA-N
XLogP4.60
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone (CID 158769094) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone is CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The InChIKey is JKQJHXYNSCSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)15-36(31,32)22-11-8-17(12-19(22)25)13-21(29)23-24(26)27-14-20(28-23)18-9-6-16(3)7-10-18/h6-12,14H,4-5,13,15H2,1-3H3,(H2,26,27).
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone has a molecular weight of 535.53 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone is sourced from PubChem (CID 158769094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).