3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

C41H38FN8O10PS2 — CID 166696533

IUPAC3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CC4COC4)cc3)n2)cc1
InChIInChI=1S/C41H38FN8O10PS2/c1-58-61(53,24-63(56,57)33-16-12-31(13-17-33)48-41(52)37-39(44)46-19-35(50-37)28-6-8-29(42)9-7-28)60-22-25-2-4-27(5-3-25)34-18-45-38(43)36(49-34)40(51)47-30-10-14-32(15-11-30)62(54,55)23-26-20-59-21-26/h2-19,26H,20-24H2,1H3,(H2,43,45)(H2,44,46)(H,47,51)(H,48,52)
InChIKeyXERXKRVWUNDRBA-UHFFFAOYSA-N
MW916.91 g/mol
LogP5.62
Rot. Bonds16

About 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 166696533) has the molecular formula C41H38FN8O10PS2 and a molecular weight of 916.91 g/mol. Its IUPAC name is 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID166696533
Molecular FormulaC41H38FN8O10PS2
Molecular Weight916.91 g/mol
Exact Mass916.19
IUPAC Name3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CC4COC4)cc3)n2)cc1
InChIInChI=1S/C41H38FN8O10PS2/c1-58-61(53,24-63(56,57)33-16-12-31(13-17-33)48-41(52)37-39(44)46-19-35(50-37)28-6-8-29(42)9-7-28)60-22-25-2-4-27(5-3-25)34-18-45-38(43)36(49-34)40(51)47-30-10-14-32(15-11-30)62(54,55)23-26-20-59-21-26/h2-19,26H,20-24H2,1H3,(H2,43,45)(H2,44,46)(H,47,51)(H,48,52)
InChIKeyXERXKRVWUNDRBA-UHFFFAOYSA-N
XLogP5.62
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.91
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 166696533) is 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CC4COC4)cc3)n2)cc1.
What is the InChIKey of 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is XERXKRVWUNDRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN8O10PS2/c1-58-61(53,24-63(56,57)33-16-12-31(13-17-33)48-41(52)37-39(44)46-19-35(50-37)28-6-8-29(42)9-7-28)60-22-25-2-4-27(5-3-25)34-18-45-38(43)36(49-34)40(51)47-30-10-14-32(15-11-30)62(54,55)23-26-20-59-21-26/h2-19,26H,20-24H2,1H3,(H2,43,45)(H2,44,46)(H,47,51)(H,48,52).
What are the key properties of 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 916.91 g/mol, XLogP of 5.62, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxymethyl]phenyl]-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166696533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).