(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide

C23H24N6O2 — CID 71014325

IUPAC(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)20(30)17-12-25-21-19(17)28-18(13-26-21)27-16-8-6-14(7-9-16)10-15(11-24)22(31)29(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)/b15-10+
InChIKeyQIVKQUZLSKYBEU-XNTDXEJSSA-N
MW416.49 g/mol
LogP3.93
Rot. Bonds5

About (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 71014325) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide
PubChem CID71014325
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)20(30)17-12-25-21-19(17)28-18(13-26-21)27-16-8-6-14(7-9-16)10-15(11-24)22(31)29(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)/b15-10+
InChIKeyQIVKQUZLSKYBEU-XNTDXEJSSA-N
XLogP3.93
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide (CID 71014325) is (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-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)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is QIVKQUZLSKYBEU-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2,3)20(30)17-12-25-21-19(17)28-18(13-26-21)27-16-8-6-14(7-9-16)10-15(11-24)22(31)29(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)/b15-10+.
What are the key properties of (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 416.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 71014325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).