3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

C43H45FN8O12P2S2 — CID 163604514

IUPAC3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C)cnc5N)cc4)OC)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C43H45FN8O12P2S2/c1-26-6-8-29(44)21-35(26)37-23-48-41(46)39(52-37)43(54)50-31-11-15-33(16-12-31)68(59,60)25-66(56,63-5)64-19-18-28-7-17-34(27(2)20-28)36-22-47-40(45)38(51-36)42(53)49-30-9-13-32(14-10-30)67(57,58)24-65(55,61-3)62-4/h6-17,20-23H,18-19,24-25H2,1-5H3,(H2,45,47)(H2,46,48)(H,49,53)(H,50,54)
InChIKeyHAPFHGOVENTUBT-UHFFFAOYSA-N
MW1010.96 g/mol
LogP7.07
Rot. Bonds19

About 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 163604514) has the molecular formula C43H45FN8O12P2S2 and a molecular weight of 1010.96 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID163604514
Molecular FormulaC43H45FN8O12P2S2
Molecular Weight1010.96 g/mol
Exact Mass1010.21
IUPAC Name3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C)cnc5N)cc4)OC)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C43H45FN8O12P2S2/c1-26-6-8-29(44)21-35(26)37-23-48-41(46)39(52-37)43(54)50-31-11-15-33(16-12-31)68(59,60)25-66(56,63-5)64-19-18-28-7-17-34(27(2)20-28)36-22-47-40(45)38(51-36)42(53)49-30-9-13-32(14-10-30)67(57,58)24-65(55,61-3)62-4/h6-17,20-23H,18-19,24-25H2,1-5H3,(H2,45,47)(H2,46,48)(H,49,53)(H,50,54)
InChIKeyHAPFHGOVENTUBT-UHFFFAOYSA-N
XLogP7.07
TPSA301.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.96
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 163604514) is 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C)cnc5N)cc4)OC)cc3C)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is HAPFHGOVENTUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN8O12P2S2/c1-26-6-8-29(44)21-35(26)37-23-48-41(46)39(52-37)43(54)50-31-11-15-33(16-12-31)68(59,60)25-66(56,63-5)64-19-18-28-7-17-34(27(2)20-28)36-22-47-40(45)38(51-36)42(53)49-30-9-13-32(14-10-30)67(57,58)24-65(55,61-3)62-4/h6-17,20-23H,18-19,24-25H2,1-5H3,(H2,45,47)(H2,46,48)(H,49,53)(H,50,54).
What are the key properties of 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 1010.96 g/mol, XLogP of 7.07, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-[[4-[[3-amino-6-(5-fluoro-2-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-methoxyphosphoryl]oxyethyl]-2-methylphenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 163604514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).