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

C21H29N7O2 — CID 155046398

IUPAC2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOc1nc(N)c2ncc(Cc3ccc(N4CCNCC4)c(OC)c3)n2n1
InChIInChI=1S/C21H29N7O2/c1-3-4-11-30-21-25-19(22)20-24-14-16(28(20)26-21)12-15-5-6-17(18(13-15)29-2)27-9-7-23-8-10-27/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,22,25,26)
InChIKeyPGMOJQJOKUOUNZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.89
Rot. Bonds8

About 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155046398) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155046398
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOc1nc(N)c2ncc(Cc3ccc(N4CCNCC4)c(OC)c3)n2n1
InChIInChI=1S/C21H29N7O2/c1-3-4-11-30-21-25-19(22)20-24-14-16(28(20)26-21)12-15-5-6-17(18(13-15)29-2)27-9-7-23-8-10-27/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,22,25,26)
InChIKeyPGMOJQJOKUOUNZ-UHFFFAOYSA-N
XLogP1.89
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.89
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'}

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Related Compounds

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-(1,4-diazepan-1-yl)-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021747
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-[(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-[[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
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-butoxy-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 164738989
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 155046398) is 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCCCOc1nc(N)c2ncc(Cc3ccc(N4CCNCC4)c(OC)c3)n2n1.
What is the InChIKey of 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PGMOJQJOKUOUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-3-4-11-30-21-25-19(22)20-24-14-16(28(20)26-21)12-15-5-6-17(18(13-15)29-2)27-9-7-23-8-10-27/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,22,25,26).
What are the key properties of 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 411.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155046398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).