4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one

C20H21IN6O2 — CID 130363659

About 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363659) has the molecular formula C20H21IN6O2 and a molecular weight of 504.33 g/mol. Its IUPAC name is 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363659
• Molecular Formula: C20H21IN6O2
• Molecular Weight: 504.33 g/mol
• Exact Mass: 504.08
• IUPAC Name: 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cccc(-c3cc(I)c4c(N)ncnn34)c2)C(=O)C1(C)C
• InChI: InChI=1S/C20H21IN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
• InChIKey: LHMRZTOEEKXJCD-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 96.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.33
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363659) is 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(I)c4c(N)ncnn34)c2)C(=O)C1(C)C.

What is the InChIKey of 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is LHMRZTOEEKXJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24).

What are the key properties of 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?

4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 504.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).