(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile

C21H21N5O3S — CID 71014241

IUPAC(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C21H21N5O3S/c1-21(2,3)19(27)16-11-23-20-18(16)26-17(12-24-20)25-14-7-5-13(6-8-14)9-15(10-22)30(4,28)29/h5-9,11-12H,1-4H3,(H,23,24)(H,25,26)/b15-9+
InChIKeyZDRQFLJNMJMKQN-OQLLNIDSSA-N
MW423.50 g/mol
LogP3.84
Rot. Bonds5

About (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 71014241) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID71014241
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C21H21N5O3S/c1-21(2,3)19(27)16-11-23-20-18(16)26-17(12-24-20)25-14-7-5-13(6-8-14)9-15(10-22)30(4,28)29/h5-9,11-12H,1-4H3,(H,23,24)(H,25,26)/b15-9+
InChIKeyZDRQFLJNMJMKQN-OQLLNIDSSA-N
XLogP3.84
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile (CID 71014241) is (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile is CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)S(C)(=O)=O)cc3)nc12.
What is the InChIKey of (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is ZDRQFLJNMJMKQN-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-21(2,3)19(27)16-11-23-20-18(16)26-17(12-24-20)25-14-7-5-13(6-8-14)9-15(10-22)30(4,28)29/h5-9,11-12H,1-4H3,(H,23,24)(H,25,26)/b15-9+.
What are the key properties of (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 423.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 71014241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).