2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C21H36N6O — CID 167562973

IUPAC2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCCN1CCC(Cc2cnc3c(N)nc(O[C@@H](C)CCC)nn23)CC1
InChIInChI=1S/C21H36N6O/c1-4-6-7-11-26-12-9-17(10-13-26)14-18-15-23-20-19(22)24-21(25-27(18)20)28-16(3)8-5-2/h15-17H,4-14H2,1-3H3,(H2,22,24,25)/t16-/m0/s1
InChIKeyGVIIHPPOLDYUQQ-INIZCTEOSA-N
MW388.56 g/mol
LogP3.72
Rot. Bonds10

About 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167562973) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID167562973
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCCN1CCC(Cc2cnc3c(N)nc(O[C@@H](C)CCC)nn23)CC1
InChIInChI=1S/C21H36N6O/c1-4-6-7-11-26-12-9-17(10-13-26)14-18-15-23-20-19(22)24-21(25-27(18)20)28-16(3)8-5-2/h15-17H,4-14H2,1-3H3,(H2,22,24,25)/t16-/m0/s1
InChIKeyGVIIHPPOLDYUQQ-INIZCTEOSA-N
XLogP3.72
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[1-[2-(methylamino)ethyl]piperidin-4-yl]methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 165153513
2-pentan-2-yloxy-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777697
7-[(3,5-dimethylcyclohexyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167627588
[3-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]cyclohexyl]methanol
CID 167627587
2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167709922
2-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]cyclohexan-1-ol
CID 167637013
7-[(2-methylcyclohexyl)methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167607713
7-(cyclohexylmethyl)-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167689185
7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167565975
2-[4-amino-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-1-ol
CID 155777792
2-(1-phenylpentan-2-yloxy)-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777756
7-cyclohexyloxy-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167656039

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 167562973) is 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCCCCN1CCC(Cc2cnc3c(N)nc(O[C@@H](C)CCC)nn23)CC1.
What is the InChIKey of 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GVIIHPPOLDYUQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H36N6O/c1-4-6-7-11-26-12-9-17(10-13-26)14-18-15-23-20-19(22)24-21(25-27(18)20)28-16(3)8-5-2/h15-17H,4-14H2,1-3H3,(H2,22,24,25)/t16-/m0/s1.
What are the key properties of 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 388.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167562973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).