[6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone

C20H20BrN7O — CID 67590952

About [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone

[6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 67590952) has the molecular formula C20H20BrN7O and a molecular weight of 454.33 g/mol. Its IUPAC name is [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

• Compound Name: [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
• PubChem CID: 67590952
• Molecular Formula: C20H20BrN7O
• Molecular Weight: 454.33 g/mol
• Exact Mass: 453.09
• IUPAC Name: [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
• SMILES: C=C/N=C/C=C(\N)c1ccc2n1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C
• InChI: InChI=1S/C20H20BrN7O/c1-3-23-7-6-15(22)18-5-4-17-13(2)26(8-9-27(17)18)20(29)16-10-19-24-11-14(21)12-28(19)25-16/h3-7,10-13H,1,8-9,22H2,2H3/b15-6-,23-7+
• InChIKey: WTCKTLPEQLDLGZ-WTZVOVICSA-N
• XLogP: 3.02
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.33
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone?

The IUPAC name of [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone (CID 67590952) is [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone.

What is the SMILES notation for [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone?

The canonical SMILES for [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone is C=C/N=C/C=C(\N)c1ccc2n1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C.

What is the InChIKey of [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone?

The InChIKey is WTCKTLPEQLDLGZ-WTZVOVICSA-N. The full InChI is InChI=1S/C20H20BrN7O/c1-3-23-7-6-15(22)18-5-4-17-13(2)26(8-9-27(17)18)20(29)16-10-19-24-11-14(21)12-28(19)25-16/h3-7,10-13H,1,8-9,22H2,2H3/b15-6-,23-7+.

What are the key properties of [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone?

[6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 454.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(Z)-1-amino-3-ethenyliminoprop-1-enyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 67590952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).