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

C20H29N7O4 — CID 157022007

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

3-[4-amino-7-[hydroxy-[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 157022007) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[4-amino-7-[hydroxy-[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-[hydroxy-[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
• PubChem CID: 157022007
• Molecular Formula: C20H29N7O4
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.23
• IUPAC Name: 3-[4-amino-7-[hydroxy-[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(C(O)c3ccc(OCCNC)nc3)n2n1
• InChI: InChI=1S/C20H29N7O4/c1-3-4-14(7-9-28)31-20-25-18(21)19-24-12-15(27(19)26-20)17(29)13-5-6-16(23-11-13)30-10-8-22-2/h5-6,11-12,14,17,22,28-29H,3-4,7-10H2,1-2H3,(H2,21,25,26)
• InChIKey: UNYDICGDKFSDKJ-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
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-[hydroxy-[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-[hydroxy-[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 157022007) is 3-[4-amino-7-[hydroxy-[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-[hydroxy-[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-[hydroxy-[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(C(O)c3ccc(OCCNC)nc3)n2n1.

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

The InChIKey is UNYDICGDKFSDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-3-4-14(7-9-28)31-20-25-18(21)19-24-12-15(27(19)26-20)17(29)13-5-6-16(23-11-13)30-10-8-22-2/h5-6,11-12,14,17,22,28-29H,3-4,7-10H2,1-2H3,(H2,21,25,26).

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

3-[4-amino-7-[hydroxy-[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 431.50 g/mol, XLogP of 0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-7-[hydroxy-[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 157022007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).