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

C23H23ClN6O2 — CID 71471859

IUPAC(E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-23(2,3)20(31)16-11-26-21-19(16)29-18(12-27-21)28-15-7-6-13(17(24)9-15)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+
InChIKeyNFFYSXNCFJIIDU-RIYZIHGNSA-N
MW450.93 g/mol
LogP4.58
Rot. Bonds5

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

(E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 71471859) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID71471859
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name(E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-23(2,3)20(31)16-11-26-21-19(16)29-18(12-27-21)28-15-7-6-13(17(24)9-15)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+
InChIKeyNFFYSXNCFJIIDU-RIYZIHGNSA-N
XLogP4.58
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.58
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (CID 71471859) is (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-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)cc1Cl.
What is the InChIKey of (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is NFFYSXNCFJIIDU-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-23(2,3)20(31)16-11-26-21-19(16)29-18(12-27-21)28-15-7-6-13(17(24)9-15)8-14(10-25)22(32)30(4)5/h6-9,11-12H,1-5H3,(H,26,27)(H,28,29)/b14-8+.
What are the key properties of (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
(E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 450.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 71471859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).