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

C28H26N6O2 — CID 71472043

IUPAC(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)c1ccccc1
InChIInChI=1S/C28H26N6O2/c1-28(2,3)25(35)22-16-30-26-24(22)33-23(17-31-26)32-20-12-10-18(11-13-20)14-19(15-29)27(36)34(4)21-8-6-5-7-9-21/h5-14,16-17H,1-4H3,(H,30,31)(H,32,33)/b19-14+
InChIKeyOHRZDYHTXBCADX-XMHGGMMESA-N
MW478.56 g/mol
LogP5.50
Rot. Bonds6

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

(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-2-enamide (PubChem CID 71472043) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 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-methyl-N-phenylprop-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-methyl-N-phenylprop-2-enamide
PubChem CID71472043
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)c1ccccc1
InChIInChI=1S/C28H26N6O2/c1-28(2,3)25(35)22-16-30-26-24(22)33-23(17-31-26)32-20-12-10-18(11-13-20)14-19(15-29)27(36)34(4)21-8-6-5-7-9-21/h5-14,16-17H,1-4H3,(H,30,31)(H,32,33)/b19-14+
InChIKeyOHRZDYHTXBCADX-XMHGGMMESA-N
XLogP5.50
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.50
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)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-2-enamide with MolForge

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Related Compounds

CID 11625818
CID 11625818
CID 11618268
CID 11618268
CID 25218593
CID 25218593
CID 44588117
CID 44588117
CID 70847539
CID 70847539
CID 74221357
CID 74221357
CID 24893974
CID 24893974
CID 5280235
CID 5280235
CID 44518503
CID 44518503
CID 59729264
CID 59729264
CID 59729283
CID 59729283
CID 71014325
CID 71014325

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-methyl-N-phenylprop-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-methyl-N-phenylprop-2-enamide (CID 71472043) is (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-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-methyl-N-phenylprop-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-methyl-N-phenylprop-2-enamide is CN(C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)c1ccccc1.
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-methyl-N-phenylprop-2-enamide?
The InChIKey is OHRZDYHTXBCADX-XMHGGMMESA-N. The full InChI is InChI=1S/C28H26N6O2/c1-28(2,3)25(35)22-16-30-26-24(22)33-23(17-31-26)32-20-12-10-18(11-13-20)14-19(15-29)27(36)34(4)21-8-6-5-7-9-21/h5-14,16-17H,1-4H3,(H,30,31)(H,32,33)/b19-14+.
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-methyl-N-phenylprop-2-enamide?
(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-methyl-N-phenylprop-2-enamide has a molecular weight of 478.56 g/mol, XLogP of 5.50, 6 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-methyl-N-phenylprop-2-enamide is sourced from PubChem (CID 71472043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).