3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide

C45H46FN9O11P2S2 — CID 166696380

IUPAC3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide
SMILESCCOP(C)(=O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CC(C)OP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)OCC)cc3)cnc2N)cc1
InChIInChI=1S/C45H46FN9O11P2S2/c1-5-64-67(4,58)26-69(60,61)35-17-13-33(14-18-35)52-44(56)40-42(48)50-24-38(54-40)30-9-7-29(8-10-30)21-28(3)66-68(59,65-6-2)27-70(62,63)36-19-15-34(16-20-36)53-45(57)41-43(49)51-25-39(55-41)37-22-32(46)12-11-31(37)23-47/h7-20,22,24-25,28H,5-6,21,26-27H2,1-4H3,(H2,48,50)(H2,49,51)(H,52,56)(H,53,57)
InChIKeyWYYXZXZJDCFBNG-UHFFFAOYSA-N
MW1033.99 g/mol
LogP7.56
Rot. Bonds20

About 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide

3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide (PubChem CID 166696380) has the molecular formula C45H46FN9O11P2S2 and a molecular weight of 1033.99 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide
PubChem CID166696380
Molecular FormulaC45H46FN9O11P2S2
Molecular Weight1033.99 g/mol
Exact Mass1033.22
IUPAC Name3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide
SMILESCCOP(C)(=O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CC(C)OP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)OCC)cc3)cnc2N)cc1
InChIInChI=1S/C45H46FN9O11P2S2/c1-5-64-67(4,58)26-69(60,61)35-17-13-33(14-18-35)52-44(56)40-42(48)50-24-38(54-40)30-9-7-29(8-10-30)21-28(3)66-68(59,65-6-2)27-70(62,63)36-19-15-34(16-20-36)53-45(57)41-43(49)51-25-39(55-41)37-22-32(46)12-11-31(37)23-47/h7-20,22,24-25,28H,5-6,21,26-27H2,1-4H3,(H2,48,50)(H2,49,51)(H,52,56)(H,53,57)
InChIKeyWYYXZXZJDCFBNG-UHFFFAOYSA-N
XLogP7.56
TPSA315.70 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.99
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide (CID 166696380) is 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide is CCOP(C)(=O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CC(C)OP(=O)(CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)OCC)cc3)cnc2N)cc1.
What is the InChIKey of 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is WYYXZXZJDCFBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN9O11P2S2/c1-5-64-67(4,58)26-69(60,61)35-17-13-33(14-18-35)52-44(56)40-42(48)50-24-38(54-40)30-9-7-29(8-10-30)21-28(3)66-68(59,65-6-2)27-70(62,63)36-19-15-34(16-20-36)53-45(57)41-43(49)51-25-39(55-41)37-22-32(46)12-11-31(37)23-47/h7-20,22,24-25,28H,5-6,21,26-27H2,1-4H3,(H2,48,50)(H2,49,51)(H,52,56)(H,53,57).
What are the key properties of 3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide?
3-amino-6-[4-[2-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 1033.99 g/mol, XLogP of 7.56, 20 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-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethyl-ethoxyphosphoryl]oxypropyl]phenyl]-N-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).