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

C22H23N7O2 — CID 71014299

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

2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71014299) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71014299
• Molecular Formula: C22H23N7O2
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.19
• IUPAC Name: 2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)NC(=O)c1c[nH]c2ncc(Nc3cccc(C=C(C#N)C(=O)N(C)C)c3)nc12
• InChI: InChI=1S/C22H23N7O2/c1-13(2)26-21(30)17-11-24-20-19(17)28-18(12-25-20)27-16-7-5-6-14(9-16)8-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28)
• InChIKey: BWITZKYVVHXAHP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[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-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71014299) is 2-[3-[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-[3-[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-[3-[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(Nc3cccc(C=C(C#N)C(=O)N(C)C)c3)nc12.

What is the InChIKey of 2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is BWITZKYVVHXAHP-UHFFFAOYSA-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)27-16-7-5-6-14(9-16)8-15(10-23)22(31)29(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,30)(H,27,28).

What are the key properties of 2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[3-[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-[3-[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 71014299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).