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

C41H36FN10O10PS2 — CID 156817011

IUPAC3-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
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCC(=O)NS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)cc3)cnc2N)cc1)OC
InChIInChI=1S/C41H36FN10O10PS2/c1-61-63(56,62-2)23-64(57,58)30-14-10-28(11-15-30)48-40(54)36-38(44)46-21-33(50-36)25-6-3-24(4-7-25)5-18-35(53)52-65(59,60)31-16-12-29(13-17-31)49-41(55)37-39(45)47-22-34(51-37)32-19-27(42)9-8-26(32)20-43/h3-4,6-17,19,21-22H,5,18,23H2,1-2H3,(H2,44,46)(H2,45,47)(H,48,54)(H,49,55)(H,52,53)
InChIKeyDJRWBBXUMWNTNL-UHFFFAOYSA-N
MW942.90 g/mol
LogP4.94
Rot. Bonds16

About 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

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 (PubChem CID 156817011) has the molecular formula C41H36FN10O10PS2 and a molecular weight of 942.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID156817011
Molecular FormulaC41H36FN10O10PS2
Molecular Weight942.90 g/mol
Exact Mass942.18
IUPAC Name3-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
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCC(=O)NS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)cc3)cnc2N)cc1)OC
InChIInChI=1S/C41H36FN10O10PS2/c1-61-63(56,62-2)23-64(57,58)30-14-10-28(11-15-30)48-40(54)36-38(44)46-21-33(50-36)25-6-3-24(4-7-25)5-18-35(53)52-65(59,60)31-16-12-29(13-17-31)49-41(55)37-39(45)47-22-34(51-37)32-19-27(42)9-8-26(32)20-43/h3-4,6-17,19,21-22H,5,18,23H2,1-2H3,(H2,44,46)(H2,45,47)(H,48,54)(H,49,55)(H,52,53)
InChIKeyDJRWBBXUMWNTNL-UHFFFAOYSA-N
XLogP4.94
TPSA318.50 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.90
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCC(=O)NS(=O)(=O)c4ccc(NC(=O)c5nc(-c6cc(F)ccc6C#N)cnc5N)cc4)cc3)cnc2N)cc1)OC.
What is the InChIKey of 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?
The InChIKey is DJRWBBXUMWNTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN10O10PS2/c1-61-63(56,62-2)23-64(57,58)30-14-10-28(11-15-30)48-40(54)36-38(44)46-21-33(50-36)25-6-3-24(4-7-25)5-18-35(53)52-65(59,60)31-16-12-29(13-17-31)49-41(55)37-39(45)47-22-34(51-37)32-19-27(42)9-8-26(32)20-43/h3-4,6-17,19,21-22H,5,18,23H2,1-2H3,(H2,44,46)(H2,45,47)(H,48,54)(H,49,55)(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 942.90 g/mol, XLogP of 4.94, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156817011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).