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

C25H27N7O3 — CID 123303567

IUPAC2-[4-(3-cyano-4-morpholin-4-yl-4-oxobut-2-enyl)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(CC=C(C#N)C(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C25H27N7O3/c1-16(2)29-24(33)20-14-27-23-22(20)31-21(15-28-23)30-19-7-4-17(5-8-19)3-6-18(13-26)25(34)32-9-11-35-12-10-32/h4-8,14-16H,3,9-12H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)
InChIKeyWXHUGLKIKVQVGS-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.69
Rot. Bonds7

About 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

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 (PubChem CID 123303567) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(3-cyano-4-morpholin-4-yl-4-oxobut-2-enyl)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123303567
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name2-[4-(3-cyano-4-morpholin-4-yl-4-oxobut-2-enyl)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(CC=C(C#N)C(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C25H27N7O3/c1-16(2)29-24(33)20-14-27-23-22(20)31-21(15-28-23)30-19-7-4-17(5-8-19)3-6-18(13-26)25(34)32-9-11-35-12-10-32/h4-8,14-16H,3,9-12H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)
InChIKeyWXHUGLKIKVQVGS-UHFFFAOYSA-N
XLogP2.69
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
2-[3-(propanoylamino)anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 141470778
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
2-anilino-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453154
N-(3,3-dimethylbutan-2-yl)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123805523
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 148882126
(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
(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
(E)-3-[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 71014241
2-[[(3S,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116069
2-(2-hydroxy-1-methyl-4,5,6,7-tetrahydro-3H-indazol-3-yl)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050550
2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one
CID 145183209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(CC=C(C#N)C(=O)N4CCOCC4)cc3)nc12.
What is the InChIKey of 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?
The InChIKey is WXHUGLKIKVQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-16(2)29-24(33)20-14-27-23-22(20)31-21(15-28-23)30-19-7-4-17(5-8-19)3-6-18(13-26)25(34)32-9-11-35-12-10-32/h4-8,14-16H,3,9-12H2,1-2H3,(H,27,28)(H,29,33)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 473.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123303567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).