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

C22H32N6O4 — CID 165087918

IUPAC3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)c(OC)n1
InChIInChI=1S/C22H32N6O4/c1-4-6-12-31-18-9-8-15(21(25-18)30-3)13-16-14-24-20-19(23)26-22(27-28(16)20)32-17(7-5-2)10-11-29/h8-9,14,17,29H,4-7,10-13H2,1-3H3,(H2,23,26,27)
InChIKeyWGPAYKCAMDHNKX-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.81
Rot. Bonds13

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

3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 165087918) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
PubChem CID165087918
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)c(OC)n1
InChIInChI=1S/C22H32N6O4/c1-4-6-12-31-18-9-8-15(21(25-18)30-3)13-16-14-24-20-19(23)26-22(27-28(16)20)32-17(7-5-2)10-11-29/h8-9,14,17,29H,4-7,10-13H2,1-3H3,(H2,23,26,27)
InChIKeyWGPAYKCAMDHNKX-UHFFFAOYSA-N
XLogP2.81
TPSA129.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 165087920
2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155057882
(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-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 157021944
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
2-[4-amino-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-1-ol
CID 155777792
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
methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate
CID 155046332

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The IUPAC name of 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 165087918) is 3-[4-amino-7-[(6-butoxy-2-methoxy-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-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The canonical SMILES for 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is CCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)c(OC)n1.
What is the InChIKey of 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The InChIKey is WGPAYKCAMDHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-4-6-12-31-18-9-8-15(21(25-18)30-3)13-16-14-24-20-19(23)26-22(27-28(16)20)32-17(7-5-2)10-11-29/h8-9,14,17,29H,4-7,10-13H2,1-3H3,(H2,23,26,27).
What are the key properties of 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[(6-butoxy-2-methoxy-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 165087918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).