1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

C₂₀H₂₈N₆O₃ — CID 145420371

About 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (PubChem CID 145420371) has the molecular formula C₂₀H₂₈N₆O₃ and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.

Molecular Properties

• Compound Name: 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
• PubChem CID: 145420371
• Molecular Formula: C₂₀H₂₈N₆O₃
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.22
• IUPAC Name: 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
• SMILES: CC(O)CNCO.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
• InChI: InChI=1S/C16H17N5O.C4H11NO2/c17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;1-4(7)2-5-3-6/h1-7H,8-11,17H2;4-7H,2-3H2,1H3
• InChIKey: LZZWJFPKKSAUDO-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 121.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?

The IUPAC name of 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (CID 145420371) is 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.

What is the SMILES notation for 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?

The canonical SMILES for 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is CC(O)CNCO.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.

What is the InChIKey of 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?

The InChIKey is LZZWJFPKKSAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C4H11NO2/c17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;1-4(7)2-5-3-6/h1-7H,8-11,17H2;4-7H,2-3H2,1H3.

What are the key properties of 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?

1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline has a molecular weight of 400.48 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is sourced from PubChem (CID 145420371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145420371 — identifiers, structure, computed properties (public domain)

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