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

C24H26N6O2 — CID 71014259

IUPAC(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C24H26N6O2/c1-5-10-26-23(32)16(12-25)11-15-6-8-17(9-7-15)29-19-14-28-22-20(30-19)18(13-27-22)21(31)24(2,3)4/h6-9,11,13-14H,5,10H2,1-4H3,(H,26,32)(H,27,28)(H,29,30)/b16-11+
InChIKeyXJQBJPVMWAFEKY-LFIBNONCSA-N
MW430.51 g/mol
LogP4.36
Rot. Bonds7

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

(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-propylprop-2-enamide (PubChem CID 71014259) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 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-propylprop-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-propylprop-2-enamide
PubChem CID71014259
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1
InChIInChI=1S/C24H26N6O2/c1-5-10-26-23(32)16(12-25)11-15-6-8-17(9-7-15)29-19-14-28-22-20(30-19)18(13-27-22)21(31)24(2,3)4/h6-9,11,13-14H,5,10H2,1-4H3,(H,26,32)(H,27,28)(H,29,30)/b16-11+
InChIKeyXJQBJPVMWAFEKY-LFIBNONCSA-N
XLogP4.36
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.36
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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Related Compounds

(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
(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 71014241
(Z)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide
CID 71041762
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71014299
1-(2-amino-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 67371590
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
CID 178201524
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
2-[4-(3-cyano-4-morpholin-4-yl-4-oxobut-2-enyl)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123303567
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
CID 71472651

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-propylprop-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-propylprop-2-enamide (CID 71014259) is (E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-propylprop-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-propylprop-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-propylprop-2-enamide is CCCNC(=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-propylprop-2-enamide?
The InChIKey is XJQBJPVMWAFEKY-LFIBNONCSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-5-10-26-23(32)16(12-25)11-15-6-8-17(9-7-15)29-19-14-28-22-20(30-19)18(13-27-22)21(31)24(2,3)4/h6-9,11,13-14H,5,10H2,1-4H3,(H,26,32)(H,27,28)(H,29,30)/b16-11+.
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-propylprop-2-enamide?
(E)-2-cyano-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-propylprop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 4.36, 7 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-propylprop-2-enamide is sourced from PubChem (CID 71014259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).