butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C16H22BrN5O2 — CID 71134469

IUPACbutyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1
InChIInChI=1S/C16H22BrN5O2/c1-2-3-8-24-16(23)21-6-4-11(5-7-21)13-9-12(17)14-15(18)19-10-20-22(13)14/h9-11H,2-8H2,1H3,(H2,18,19,20)
InChIKeyJMXKROQYTABAHZ-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.19
Rot. Bonds4

About butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 71134469) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID71134469
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Namebutyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1
InChIInChI=1S/C16H22BrN5O2/c1-2-3-8-24-16(23)21-6-4-11(5-7-21)13-9-12(17)14-15(18)19-10-20-22(13)14/h9-11H,2-8H2,1H3,(H2,18,19,20)
InChIKeyJMXKROQYTABAHZ-UHFFFAOYSA-N
XLogP3.19
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 4-[4-amino-5-[(E)-but-2-en-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458660
5-bromo-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130447864
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529610
butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 69116229
tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 58529901
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 71134469) is butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1.
What is the InChIKey of butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is JMXKROQYTABAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-2-3-8-24-16(23)21-6-4-11(5-7-21)13-9-12(17)14-15(18)19-10-20-22(13)14/h9-11H,2-8H2,1H3,(H2,18,19,20).
What are the key properties of butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71134469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).