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

C21H30N6O3 — CID 157021944

IUPAC3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCC(CCO)Oc1nc(N)c2ncc(Cc3cccc(OCCNC)c3)n2n1
InChIInChI=1S/C21H30N6O3/c1-3-5-17(8-10-28)30-21-25-19(22)20-24-14-16(27(20)26-21)12-15-6-4-7-18(13-15)29-11-9-23-2/h4,6-7,13-14,17,23,28H,3,5,8-12H2,1-2H3,(H2,22,25,26)
InChIKeyAKBSXNPOYHQGSN-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.83
Rot. Bonds12

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

3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 157021944) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
PubChem CID157021944
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCC(CCO)Oc1nc(N)c2ncc(Cc3cccc(OCCNC)c3)n2n1
InChIInChI=1S/C21H30N6O3/c1-3-5-17(8-10-28)30-21-25-19(22)20-24-14-16(27(20)26-21)12-15-6-4-7-18(13-15)29-11-9-23-2/h4,6-7,13-14,17,23,28H,3,5,8-12H2,1-2H3,(H2,22,25,26)
InChIKeyAKBSXNPOYHQGSN-UHFFFAOYSA-N
XLogP1.83
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 175730856
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
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
2-butoxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046343
7-(cyclohexylmethyl)-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167689185
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021619
7-[[1-[2-(methylamino)ethyl]piperidin-4-yl]methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 165153513
ethane;N-methyl-2-(3-propylphenoxy)ethanamine
CID 142327682
2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046398
2-butoxy-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 164738989
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053789
1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol
CID 155053879

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The IUPAC name of 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 157021944) is 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.
What is the SMILES notation for 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The canonical SMILES for 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is CCCC(CCO)Oc1nc(N)c2ncc(Cc3cccc(OCCNC)c3)n2n1.
What is the InChIKey of 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The InChIKey is AKBSXNPOYHQGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-3-5-17(8-10-28)30-21-25-19(22)20-24-14-16(27(20)26-21)12-15-6-4-7-18(13-15)29-11-9-23-2/h4,6-7,13-14,17,23,28H,3,5,8-12H2,1-2H3,(H2,22,25,26).
What are the key properties of 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol has a molecular weight of 414.51 g/mol, XLogP of 1.83, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 157021944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).