2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C22H21N5O3 — CID 78079017

IUPAC2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESCC(C)C(=O)c1c[nH]c2ncc(Oc3cccc(C=C(C#N)C(=O)N(C)C)c3)nc12
InChIInChI=1S/C22H21N5O3/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)30-16-7-5-6-14(9-16)8-15(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25)
InChIKeyAFVJWUYPRZICCK-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.58
Rot. Bonds6

About 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 78079017) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID78079017
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESCC(C)C(=O)c1c[nH]c2ncc(Oc3cccc(C=C(C#N)C(=O)N(C)C)c3)nc12
InChIInChI=1S/C22H21N5O3/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)30-16-7-5-6-14(9-16)8-15(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25)
InChIKeyAFVJWUYPRZICCK-UHFFFAOYSA-N
XLogP3.58
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 78079017) is 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is CC(C)C(=O)c1c[nH]c2ncc(Oc3cccc(C=C(C#N)C(=O)N(C)C)c3)nc12.
What is the InChIKey of 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is AFVJWUYPRZICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)30-16-7-5-6-14(9-16)8-15(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25).
What are the key properties of 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 78079017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).