3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C42H44N8O10P2S2 — CID 156817085

IUPAC3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1
InChIInChI=1S/C42H44N8O10P2S2/c1-27-5-9-29(10-6-27)35-23-45-39(43)37(49-35)41(51)48-32-15-19-34(20-16-32)64(57,58)26-62(54,59-2)60-22-21-28-7-11-30(12-8-28)36-24-46-40(44)38(50-36)42(52)47-31-13-17-33(18-14-31)63(55,56)25-61(3,4)53/h5-20,23-24H,21-22,25-26H2,1-4H3,(H2,43,45)(H2,44,46)(H,47,52)(H,48,51)
InChIKeyMVAZOMFYHBHSIR-UHFFFAOYSA-N
MW946.94 g/mol
LogP6.76
Rot. Bonds17

About 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156817085) has the molecular formula C42H44N8O10P2S2 and a molecular weight of 946.94 g/mol. Its IUPAC name is 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156817085
Molecular FormulaC42H44N8O10P2S2
Molecular Weight946.94 g/mol
Exact Mass946.21
IUPAC Name3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1
InChIInChI=1S/C42H44N8O10P2S2/c1-27-5-9-29(10-6-27)35-23-45-39(43)37(49-35)41(51)48-32-15-19-34(20-16-32)64(57,58)26-62(54,59-2)60-22-21-28-7-11-30(12-8-28)36-24-46-40(44)38(50-36)42(52)47-31-13-17-33(18-14-31)63(55,56)25-61(3,4)53/h5-20,23-24H,21-22,25-26H2,1-4H3,(H2,43,45)(H2,44,46)(H,47,52)(H,48,51)
InChIKeyMVAZOMFYHBHSIR-UHFFFAOYSA-N
XLogP6.76
TPSA282.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.94
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156817085) is 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1.
What is the InChIKey of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is MVAZOMFYHBHSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O10P2S2/c1-27-5-9-29(10-6-27)35-23-45-39(43)37(49-35)41(51)48-32-15-19-34(20-16-32)64(57,58)26-62(54,59-2)60-22-21-28-7-11-30(12-8-28)36-24-46-40(44)38(50-36)42(52)47-31-13-17-33(18-14-31)63(55,56)25-61(3,4)53/h5-20,23-24H,21-22,25-26H2,1-4H3,(H2,43,45)(H2,44,46)(H,47,52)(H,48,51).
What are the key properties of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 946.94 g/mol, XLogP of 6.76, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).