3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide

C21H23N9O2S — CID 166484752

IUPAC3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILES[H]N=[S@@](=O)(CC)c1ccc(Nc2nc(NC)c(-c3cncc4c3ncn4C)nc2C(N)=O)cc1
InChIInChI=1S/C21H23N9O2S/c1-4-33(23,32)13-7-5-12(6-8-13)27-21-18(19(22)31)28-17(20(24-2)29-21)14-9-25-10-15-16(14)26-11-30(15)3/h5-11,23H,4H2,1-3H3,(H2,22,31)(H2,24,27,29)/t33-/m1/s1
InChIKeyOIJOOTMJWCNRQR-MGBGTMOVSA-N
MW465.54 g/mol
LogP2.74
Rot. Bonds7

About 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide

3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (PubChem CID 166484752) has the molecular formula C21H23N9O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
PubChem CID166484752
Molecular FormulaC21H23N9O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
SMILES[H]N=[S@@](=O)(CC)c1ccc(Nc2nc(NC)c(-c3cncc4c3ncn4C)nc2C(N)=O)cc1
InChIInChI=1S/C21H23N9O2S/c1-4-33(23,32)13-7-5-12(6-8-13)27-21-18(19(22)31)28-17(20(24-2)29-21)14-9-25-10-15-16(14)26-11-30(15)3/h5-11,23H,4H2,1-3H3,(H2,22,31)(H2,24,27,29)/t33-/m1/s1
InChIKeyOIJOOTMJWCNRQR-MGBGTMOVSA-N
XLogP2.74
TPSA164.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide (CID 166484752) is 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is [H]N=[S@@](=O)(CC)c1ccc(Nc2nc(NC)c(-c3cncc4c3ncn4C)nc2C(N)=O)cc1.
What is the InChIKey of 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
The InChIKey is OIJOOTMJWCNRQR-MGBGTMOVSA-N. The full InChI is InChI=1S/C21H23N9O2S/c1-4-33(23,32)13-7-5-12(6-8-13)27-21-18(19(22)31)28-17(20(24-2)29-21)14-9-25-10-15-16(14)26-11-30(15)3/h5-11,23H,4H2,1-3H3,(H2,22,31)(H2,24,27,29)/t33-/m1/s1.
What are the key properties of 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide?
3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfonimidoyl)anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166484752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).