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

C23H33N5O4 — CID 165087920

IUPAC3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)cc1OC
InChIInChI=1S/C23H33N5O4/c1-4-6-12-31-19-9-8-16(14-20(19)30-3)13-17-15-25-22-21(24)26-23(27-28(17)22)32-18(7-5-2)10-11-29/h8-9,14-15,18,29H,4-7,10-13H2,1-3H3,(H2,24,26,27)
InChIKeyACYKQPJGINUSGU-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.41
Rot. Bonds13

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

3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 165087920) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
PubChem CID165087920
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)cc1OC
InChIInChI=1S/C23H33N5O4/c1-4-6-12-31-19-9-8-16(14-20(19)30-3)13-17-15-25-22-21(24)26-23(27-28(17)22)32-18(7-5-2)10-11-29/h8-9,14-15,18,29H,4-7,10-13H2,1-3H3,(H2,24,26,27)
InChIKeyACYKQPJGINUSGU-UHFFFAOYSA-N
XLogP3.41
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.41
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

(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
2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155057882
methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate
CID 155046332
2-butoxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046343
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-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
2-butoxy-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 164738989
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
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
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The IUPAC name of 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 165087920) is 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.
What is the SMILES notation for 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The canonical SMILES for 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is CCCCOc1ccc(Cc2cnc3c(N)nc(OC(CCC)CCO)nn23)cc1OC.
What is the InChIKey of 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The InChIKey is ACYKQPJGINUSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-4-6-12-31-19-9-8-16(14-20(19)30-3)13-17-15-25-22-21(24)26-23(27-28(17)22)32-18(7-5-2)10-11-29/h8-9,14-15,18,29H,4-7,10-13H2,1-3H3,(H2,24,26,27).
What are the key properties of 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol has a molecular weight of 443.55 g/mol, XLogP of 3.41, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 165087920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).