(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide

C22H23N7O2 — CID 71014207

IUPAC(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cn1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)19(30)16-11-25-20-18(16)28-17(12-26-20)27-15-7-6-14(24-10-15)8-13(9-23)21(31)29(4)5/h6-8,10-12H,1-5H3,(H,25,26)(H,27,28)/b13-8+
InChIKeyOGMLTZUTACBZHC-MDWZMJQESA-N
MW417.47 g/mol
LogP3.32
Rot. Bonds5

About (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide (PubChem CID 71014207) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide
PubChem CID71014207
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cn1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)19(30)16-11-25-20-18(16)28-17(12-26-20)27-15-7-6-14(24-10-15)8-13(9-23)21(31)29(4)5/h6-8,10-12H,1-5H3,(H,25,26)(H,27,28)/b13-8+
InChIKeyOGMLTZUTACBZHC-MDWZMJQESA-N
XLogP3.32
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide (CID 71014207) is (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cn1.
What is the InChIKey of (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide?
The InChIKey is OGMLTZUTACBZHC-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23N7O2/c1-22(2,3)19(30)16-11-25-20-18(16)28-17(12-26-20)27-15-7-6-14(24-10-15)8-13(9-23)21(31)29(4)5/h6-8,10-12H,1-5H3,(H,25,26)(H,27,28)/b13-8+.
What are the key properties of (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 71014207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).