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

C23H24N6O2 — CID 71471980

IUPAC(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H24N6O2/c1-5-25-22(31)15(11-24)10-14-6-8-16(9-7-14)28-18-13-27-21-19(29-18)17(12-26-21)20(30)23(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,25,31)(H,26,27)(H,28,29)/b15-10+
InChIKeyZDZAYVGYYOPWJW-XNTDXEJSSA-N
MW416.49 g/mol
LogP3.97
Rot. Bonds6

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

(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylprop-2-enamide (PubChem CID 71471980) 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-ethylprop-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-ethylprop-2-enamide
PubChem CID71471980
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-ethylprop-2-enamide
SMILESCCNC(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H24N6O2/c1-5-25-22(31)15(11-24)10-14-6-8-16(9-7-14)28-18-13-27-21-19(29-18)17(12-26-21)20(30)23(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,25,31)(H,26,27)(H,28,29)/b15-10+
InChIKeyZDZAYVGYYOPWJW-XNTDXEJSSA-N
XLogP3.97
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
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-ethylprop-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-ethylprop-2-enamide (CID 71471980) is (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylprop-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-ethylprop-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-ethylprop-2-enamide is CCNC(=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-ethylprop-2-enamide?
The InChIKey is ZDZAYVGYYOPWJW-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-5-25-22(31)15(11-24)10-14-6-8-16(9-7-14)28-18-13-27-21-19(29-18)17(12-26-21)20(30)23(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,25,31)(H,26,27)(H,28,29)/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-ethylprop-2-enamide?
(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylprop-2-enamide has a molecular weight of 416.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 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-ethylprop-2-enamide is sourced from PubChem (CID 71471980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).