2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C21H30N8O — CID 157021747

IUPAC2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOc1nc(N)c2ncc(Cc3cnc(N4CCCNCC4)c(C)c3)n2n1
InChIInChI=1S/C21H30N8O/c1-3-4-10-30-21-26-18(22)20-25-14-17(29(20)27-21)12-16-11-15(2)19(24-13-16)28-8-5-6-23-7-9-28/h11,13-14,23H,3-10,12H2,1-2H3,(H2,22,26,27)
InChIKeyGWUYFFNELJQCGH-UHFFFAOYSA-N
MW410.53 g/mol
LogP1.98
Rot. Bonds7

About 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 157021747) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID157021747
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOc1nc(N)c2ncc(Cc3cnc(N4CCCNCC4)c(C)c3)n2n1
InChIInChI=1S/C21H30N8O/c1-3-4-10-30-21-26-18(22)20-25-14-17(29(20)27-21)12-16-11-15(2)19(24-13-16)28-8-5-6-23-7-9-28/h11,13-14,23H,3-10,12H2,1-2H3,(H2,22,26,27)
InChIKeyGWUYFFNELJQCGH-UHFFFAOYSA-N
XLogP1.98
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-7-[[6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021599
2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053769
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
2-(1-methoxypropan-2-yloxy)-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053893
1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 157021725
(2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one
CID 155046449
(2S,3S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-3-methylpentan-1-one
CID 155053763
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-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
7-[(5-methoxy-6-piperazin-1-yl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046510
2-butoxy-7-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046429
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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 157021747) is 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCCCOc1nc(N)c2ncc(Cc3cnc(N4CCCNCC4)c(C)c3)n2n1.
What is the InChIKey of 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GWUYFFNELJQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-3-4-10-30-21-26-18(22)20-25-14-17(29(20)27-21)12-16-11-15(2)19(24-13-16)28-8-5-6-23-7-9-28/h11,13-14,23H,3-10,12H2,1-2H3,(H2,22,26,27).
What are the key properties of 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 410.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-[[6-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 157021747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).