2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H22N6O3 — CID 71472577

IUPAC2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(/C=C(\C#N)C(=O)N(C)C)c3)nc12
InChIInChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-6-14(9-16)8-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29)/b15-8+
InChIKeyFLQBMDSYGQZCCU-OVCLIPMQSA-N
MW418.46 g/mol
LogP2.88
Rot. Bonds6

About 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71472577) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71472577
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(/C=C(\C#N)C(=O)N(C)C)c3)nc12
InChIInChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-6-14(9-16)8-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29)/b15-8+
InChIKeyFLQBMDSYGQZCCU-OVCLIPMQSA-N
XLogP2.88
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.88
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'}

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Related Compounds

(E/Z)-2-Cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide
CID 122197584
Jak3-IN-5
CID 122362932
2-Cyano-3-[5-(3-Cyclohexyl-3,5,8,10-Tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-Pentaen-4-Yl)furan-2-Yl]-~{n},~{n}-Dimethyl-Prop-2-Enamide
CID 138108525
2-[[(3r)-3-Acetamido-2,3-Dihydro-1h-Inden-5-Yl]oxy]-N-[(1s)-1-Cyclopropylethyl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 67008828
(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,2,3-tetramethylimidazo[4,5-b]pyridine-6-carboxamide
CID 10743446
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 145963345
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
2-(3,4-dimethoxyphenyl)-N-(1-hydroxypropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 44205825
N-(6-(pyrimidin-5-yloxy)pyridin-3-yl)-1H-indole-3-carboxamide
CID 44250360
1-[7-(2-Methoxy-phenylamino)-3-methyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-1-morpholin-4-yl-methanone
CID 44475190
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 46208210

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71472577) is 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(/C=C(\C#N)C(=O)N(C)C)c3)nc12.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FLQBMDSYGQZCCU-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-6-14(9-16)8-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29)/b15-8+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71472577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).