[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate

C37H31F2N8O9PS2 — CID 175401234

IUPAC[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)OS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4F)c(F)c3)n2)cc1
InChIInChI=1S/C37H31F2N8O9PS2/c1-20-4-8-22(9-5-20)28-18-42-34(40)32(46-28)36(48)44-24-12-14-30(26(38)16-24)58(51,52)55-57(3,50)56-59(53,54)31-15-13-25(17-27(31)39)45-37(49)33-35(41)43-19-29(47-33)23-10-6-21(2)7-11-23/h4-19H,1-3H3,(H2,40,42)(H2,41,43)(H,44,48)(H,45,49)
InChIKeyBOESTEFOAFONMQ-UHFFFAOYSA-N
MW864.81 g/mol
LogP6.10
Rot. Bonds12

About [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate

[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate (PubChem CID 175401234) has the molecular formula C37H31F2N8O9PS2 and a molecular weight of 864.81 g/mol. Its IUPAC name is [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate
PubChem CID175401234
Molecular FormulaC37H31F2N8O9PS2
Molecular Weight864.81 g/mol
Exact Mass864.14
IUPAC Name[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)OS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4F)c(F)c3)n2)cc1
InChIInChI=1S/C37H31F2N8O9PS2/c1-20-4-8-22(9-5-20)28-18-42-34(40)32(46-28)36(48)44-24-12-14-30(26(38)16-24)58(51,52)55-57(3,50)56-59(53,54)31-15-13-25(17-27(31)39)45-37(49)33-35(41)43-19-29(47-33)23-10-6-21(2)7-11-23/h4-19H,1-3H3,(H2,40,42)(H2,41,43)(H,44,48)(H,45,49)
InChIKeyBOESTEFOAFONMQ-UHFFFAOYSA-N
XLogP6.10
TPSA265.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.81
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate?
The IUPAC name of [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate (CID 175401234) is [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate.
What is the SMILES notation for [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate?
The canonical SMILES for [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)OS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4F)c(F)c3)n2)cc1.
What is the InChIKey of [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate?
The InChIKey is BOESTEFOAFONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F2N8O9PS2/c1-20-4-8-22(9-5-20)28-18-42-34(40)32(46-28)36(48)44-24-12-14-30(26(38)16-24)58(51,52)55-57(3,50)56-59(53,54)31-15-13-25(17-27(31)39)45-37(49)33-35(41)43-19-29(47-33)23-10-6-21(2)7-11-23/h4-19H,1-3H3,(H2,40,42)(H2,41,43)(H,44,48)(H,45,49).
What are the key properties of [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate?
[[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate has a molecular weight of 864.81 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate is sourced from PubChem (CID 175401234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).