3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C36H33N11O5S2 — CID 156816613

IUPAC3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILES[H]N=S(=O)(CCc1ccc(-c2cnc(N)c(C(=O)Nc3cnc(S(C)(=O)=O)nc3)n2)cc1)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C36H33N11O5S2/c1-21-3-7-23(8-4-21)28-19-40-32(37)30(46-28)34(48)44-25-11-13-27(14-12-25)54(39,52)16-15-22-5-9-24(10-6-22)29-20-41-33(38)31(47-29)35(49)45-26-17-42-36(43-18-26)53(2,50)51/h3-14,17-20,39H,15-16H2,1-2H3,(H2,37,40)(H2,38,41)(H,44,48)(H,45,49)
InChIKeyYHLLZDKDLYPXSC-UHFFFAOYSA-N
MW763.87 g/mol
LogP4.42
Rot. Bonds11

About 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156816613) has the molecular formula C36H33N11O5S2 and a molecular weight of 763.87 g/mol. Its IUPAC name is 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156816613
Molecular FormulaC36H33N11O5S2
Molecular Weight763.87 g/mol
Exact Mass763.21
IUPAC Name3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILES[H]N=S(=O)(CCc1ccc(-c2cnc(N)c(C(=O)Nc3cnc(S(C)(=O)=O)nc3)n2)cc1)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C36H33N11O5S2/c1-21-3-7-23(8-4-21)28-19-40-32(37)30(46-28)34(48)44-25-11-13-27(14-12-25)54(39,52)16-15-22-5-9-24(10-6-22)29-20-41-33(38)31(47-29)35(49)45-26-17-42-36(43-18-26)53(2,50)51/h3-14,17-20,39H,15-16H2,1-2H3,(H2,37,40)(H2,38,41)(H,44,48)(H,45,49)
InChIKeyYHLLZDKDLYPXSC-UHFFFAOYSA-N
XLogP4.42
TPSA262.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]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-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156816613) is 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is [H]N=S(=O)(CCc1ccc(-c2cnc(N)c(C(=O)Nc3cnc(S(C)(=O)=O)nc3)n2)cc1)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is YHLLZDKDLYPXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N11O5S2/c1-21-3-7-23(8-4-21)28-19-40-32(37)30(46-28)34(48)44-25-11-13-27(14-12-25)54(39,52)16-15-22-5-9-24(10-6-22)29-20-41-33(38)31(47-29)35(49)45-26-17-42-36(43-18-26)53(2,50)51/h3-14,17-20,39H,15-16H2,1-2H3,(H2,37,40)(H2,38,41)(H,44,48)(H,45,49).
What are the key properties of 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 763.87 g/mol, XLogP of 4.42, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[2-[4-[5-amino-6-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonimidoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).