1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone

C44H48N6O10P2S2 — CID 160721040

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone
SMILESCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CO[P@@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/2C22H24N3O5PS/c2*1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2/h2*4-11,13H,12,14H2,1-3H3,(H2,23,24)/t31-;/m1./s1
InChIKeyRTCKCPIOFXBTSB-JSSVAETHSA-N
MW946.98 g/mol
LogP7.49
Rot. Bonds16

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone (PubChem CID 160721040) has the molecular formula C44H48N6O10P2S2 and a molecular weight of 946.98 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone
PubChem CID160721040
Molecular FormulaC44H48N6O10P2S2
Molecular Weight946.98 g/mol
Exact Mass946.23
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone
SMILESCOP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CO[P@@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/2C22H24N3O5PS/c2*1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2/h2*4-11,13H,12,14H2,1-3H3,(H2,23,24)/t31-;/m1./s1
InChIKeyRTCKCPIOFXBTSB-JSSVAETHSA-N
XLogP7.49
TPSA258.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.98
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone with MolForge

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Related Compounds

3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816640
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816788
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816794
3-amino-6-[4-[3-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylamino]-3-oxopropyl]phenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817011
2-[5-Amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 157269856
1-[3-Amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157283939
1-[3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
CID 158355385
1-[3-Amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 158506548
2-[5-Amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 158625101
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
CID 158769094
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethanone;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 158973022

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone (CID 160721040) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone is COP(C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CO[P@@](C)(=O)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-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
The InChIKey is RTCKCPIOFXBTSB-JSSVAETHSA-N. The full InChI is InChI=1S/2C22H24N3O5PS/c2*1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2/h2*4-11,13H,12,14H2,1-3H3,(H2,23,24)/t31-;/m1./s1.
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone has a molecular weight of 946.98 g/mol, XLogP of 7.49, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 160721040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).