methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate

C23H32N6O4 — CID 155046332

IUPACmethyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate
SMILESCCCCOc1nc(N)c2ncc(Cc3ccc(OCCCN(C)C)c(C(=O)OC)c3)n2n1
InChIInChI=1S/C23H32N6O4/c1-5-6-11-33-23-26-20(24)21-25-15-17(29(21)27-23)13-16-8-9-19(18(14-16)22(30)31-4)32-12-7-10-28(2)3/h8-9,14-15H,5-7,10-13H2,1-4H3,(H2,24,26,27)
InChIKeyBJTWHFUPECHCOX-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.59
Rot. Bonds12

About methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate

methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate (PubChem CID 155046332) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate
PubChem CID155046332
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Namemethyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate
SMILESCCCCOc1nc(N)c2ncc(Cc3ccc(OCCCN(C)C)c(C(=O)OC)c3)n2n1
InChIInChI=1S/C23H32N6O4/c1-5-6-11-33-23-26-20(24)21-25-15-17(29(21)27-23)13-16-8-9-19(18(14-16)22(30)31-4)32-12-7-10-28(2)3/h8-9,14-15H,5-7,10-13H2,1-4H3,(H2,24,26,27)
InChIKeyBJTWHFUPECHCOX-UHFFFAOYSA-N
XLogP2.59
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butoxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046343
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-butoxy-7-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046398
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
(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
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
2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155057882
(2S,3S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-3-methylpentan-1-one
CID 155053763
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
(2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one
CID 155046449
methyl 5-amino-2-heptoxybenzoate
CID 61306699

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate?
The IUPAC name of methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate (CID 155046332) is methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate.
What is the SMILES notation for methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate?
The canonical SMILES for methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate is CCCCOc1nc(N)c2ncc(Cc3ccc(OCCCN(C)C)c(C(=O)OC)c3)n2n1.
What is the InChIKey of methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate?
The InChIKey is BJTWHFUPECHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-5-6-11-33-23-26-20(24)21-25-15-17(29(21)27-23)13-16-8-9-19(18(14-16)22(30)31-4)32-12-7-10-28(2)3/h8-9,14-15H,5-7,10-13H2,1-4H3,(H2,24,26,27).
What are the key properties of methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate?
methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate has a molecular weight of 456.55 g/mol, XLogP of 2.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-2-[3-(dimethylamino)propoxy]benzoate is sourced from PubChem (CID 155046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).