3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol

C₂₁H₃₁N₇O₄ — CID 155057884

About 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol

3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 155057884) has the molecular formula C₂₁H₃₁N₇O₄ and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

Molecular Properties

• Compound Name: 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
• PubChem CID: 155057884
• Molecular Formula: C₂₁H₃₁N₇O₄
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.24
• IUPAC Name: 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
• SMILES: CCCC(CCO)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)nc3OC)n2n1
• InChI: InChI=1S/C21H31N7O4/c1-4-5-16(8-10-29)32-21-26-18(22)19-24-13-15(28(19)27-21)12-14-6-7-17(25-20(14)30-3)31-11-9-23-2/h6-7,13,16,23,29H,4-5,8-12H2,1-3H3,(H2,22,26,27)
• InChIKey: JAUYCKSOWIHDJP-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 141.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?

The IUPAC name of 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 155057884) is 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

What is the SMILES notation for 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?

The canonical SMILES for 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is CCCC(CCO)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)nc3OC)n2n1.

What is the InChIKey of 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?

The InChIKey is JAUYCKSOWIHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-4-5-16(8-10-29)32-21-26-18(22)19-24-13-15(28(19)27-21)12-14-6-7-17(25-20(14)30-3)31-11-9-23-2/h6-7,13,16,23,29H,4-5,8-12H2,1-3H3,(H2,22,26,27).

What are the key properties of 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?

3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol has a molecular weight of 445.52 g/mol, XLogP of 1.23, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-7-[[2-methoxy-6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 155057884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155057884 — identifiers, structure, computed properties (public domain)

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