2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C21H31N7O2 — CID 155057882

IUPAC2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCC(CCC)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)nc3)n2n1
InChIInChI=1S/C21H31N7O2/c1-4-6-17(7-5-2)30-21-26-19(22)20-25-14-16(28(20)27-21)12-15-8-9-18(24-13-15)29-11-10-23-3/h8-9,13-14,17,23H,4-7,10-12H2,1-3H3,(H2,22,26,27)
InChIKeyJTERREPLVYHDEY-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.64
Rot. Bonds12

About 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155057882) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155057882
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCC(CCC)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)nc3)n2n1
InChIInChI=1S/C21H31N7O2/c1-4-6-17(7-5-2)30-21-26-19(22)20-25-14-16(28(20)27-21)12-15-8-9-18(24-13-15)29-11-10-23-3/h8-9,13-14,17,23H,4-7,10-12H2,1-3H3,(H2,22,26,27)
InChIKeyJTERREPLVYHDEY-UHFFFAOYSA-N
XLogP2.64
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046343
(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
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-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 165087920
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
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
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
2-(1-phenylpentan-2-yloxy)-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777756

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 155057882) is 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCCC(CCC)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)nc3)n2n1.
What is the InChIKey of 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JTERREPLVYHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-4-6-17(7-5-2)30-21-26-19(22)20-25-14-16(28(20)27-21)12-15-8-9-18(24-13-15)29-11-10-23-3/h8-9,13-14,17,23H,4-7,10-12H2,1-3H3,(H2,22,26,27).
What are the key properties of 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 413.53 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).