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

C20H26N8O — CID 155053769

IUPAC2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC=CCCOc1nc(N)c2ncc(Cc3cnc(N4CCNCC4)c(C)c3)n2n1
InChIInChI=1S/C20H26N8O/c1-3-4-9-29-20-25-17(21)19-24-13-16(28(19)26-20)11-15-10-14(2)18(23-12-15)27-7-5-22-6-8-27/h3,10,12-13,22H,1,4-9,11H2,2H3,(H2,21,25,26)
InChIKeyCIFQDPWQQWJNRX-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.37
Rot. Bonds7

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

2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155053769) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155053769
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC=CCCOc1nc(N)c2ncc(Cc3cnc(N4CCNCC4)c(C)c3)n2n1
InChIInChI=1S/C20H26N8O/c1-3-4-9-29-20-25-17(21)19-24-13-16(28(19)26-20)11-15-10-14(2)18(23-12-15)27-7-5-22-6-8-27/h3,10,12-13,22H,1,4-9,11H2,2H3,(H2,21,25,26)
InChIKeyCIFQDPWQQWJNRX-UHFFFAOYSA-N
XLogP1.37
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
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
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
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,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
(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
2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046398
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
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
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 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) is 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is C=CCCOc1nc(N)c2ncc(Cc3cnc(N4CCNCC4)c(C)c3)n2n1.
What is the InChIKey of 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CIFQDPWQQWJNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-3-4-9-29-20-25-17(21)19-24-13-16(28(19)26-20)11-15-10-14(2)18(23-12-15)27-7-5-22-6-8-27/h3,10,12-13,22H,1,4-9,11H2,2H3,(H2,21,25,26).
What are the key properties of 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 394.48 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155053769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).