7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine

C25H28BrN5O3 — CID 157021961

IUPAC7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCC(C)C)nn3c(Br)cnc23)cc1
InChIInChI=1S/C25H28BrN5O3/c1-17(2)16-34-25-28-24(23-27-13-22(26)31(23)29-25)30(14-18-5-9-20(32-3)10-6-18)15-19-7-11-21(33-4)12-8-19/h5-13,17H,14-16H2,1-4H3
InChIKeyAZSKQPVKKFDQJS-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.15
Rot. Bonds10

About 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine

7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 157021961) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID157021961
Molecular FormulaC25H28BrN5O3
Molecular Weight526.44 g/mol
Exact Mass525.14
IUPAC Name7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCC(C)C)nn3c(Br)cnc23)cc1
InChIInChI=1S/C25H28BrN5O3/c1-17(2)16-34-25-28-24(23-27-13-22(26)31(23)29-25)30(14-18-5-9-20(32-3)10-6-18)15-19-7-11-21(33-4)12-8-19/h5-13,17H,14-16H2,1-4H3
InChIKeyAZSKQPVKKFDQJS-UHFFFAOYSA-N
XLogP5.15
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
2-heptan-4-yloxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777750
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol
CID 157021982
5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
CID 157021967
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol
CID 157021865
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777737
4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid
CID 175606904
4-N,4-N-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpyrimidine-4,5-diamine
CID 146236231
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
CID 157021755
7-[3-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(4-methoxyphenyl)methoxy]propyl]-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 130427728
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methanol
CID 157021669

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine (CID 157021961) is 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCC(C)C)nn3c(Br)cnc23)cc1.
What is the InChIKey of 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is AZSKQPVKKFDQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3/c1-17(2)16-34-25-28-24(23-27-13-22(26)31(23)29-25)30(14-18-5-9-20(32-3)10-6-18)15-19-7-11-21(33-4)12-8-19/h5-13,17H,14-16H2,1-4H3.
What are the key properties of 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 526.44 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 157021961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).