1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone

C24H28N3O5PS — CID 157095079

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone
SMILESCCO[P@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C24H28N3O5PS/c1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26)/t33-/m1/s1
InChIKeyRAGRYQIMIABHOF-MGBGTMOVSA-N
MW501.55 g/mol
LogP4.53
Rot. Bonds10

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone (PubChem CID 157095079) has the molecular formula C24H28N3O5PS and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone
PubChem CID157095079
Molecular FormulaC24H28N3O5PS
Molecular Weight501.55 g/mol
Exact Mass501.15
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone
SMILESCCO[P@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C24H28N3O5PS/c1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26)/t33-/m1/s1
InChIKeyRAGRYQIMIABHOF-MGBGTMOVSA-N
XLogP4.53
TPSA129.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
CID 121399769
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
CID 146258055
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one
CID 146258057
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816663
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816699
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156816771
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 156816802
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816894
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816954
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817046
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156817086
3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
CID 157102616

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone (CID 157095079) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone is CCO[P@](=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The InChIKey is RAGRYQIMIABHOF-MGBGTMOVSA-N. The full InChI is InChI=1S/C24H28N3O5PS/c1-4-32-33(29,5-2)16-34(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26)/t33-/m1/s1.
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone has a molecular weight of 501.55 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 157095079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).