2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H23N7O2 — CID 71472511

IUPAC2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H23N7O2/c1-13(2)26-21(30)17-11-24-20-19(17)28-18(12-25-20)27-16-7-5-14(6-8-16)9-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28)/b15-9+
InChIKeyLCALZYBFIOOZTN-OQLLNIDSSA-N
MW417.47 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71472511) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71472511
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H23N7O2/c1-13(2)26-21(30)17-11-24-20-19(17)28-18(12-25-20)27-16-7-5-14(6-8-16)9-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28)/b15-9+
InChIKeyLCALZYBFIOOZTN-OQLLNIDSSA-N
XLogP2.83
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.83
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'}

Analyze 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71472511) is 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)NC(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LCALZYBFIOOZTN-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13(2)26-21(30)17-11-24-20-19(17)28-18(12-25-20)27-16-7-5-14(6-8-16)9-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28)/b15-9+.
What are the key properties of 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71472511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).