tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C16H22BrN5O2 — CID 90397256

IUPACtert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Br)c3c(N)ncnn23)C1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-6-4-5-10(8-21)12-7-11(17)13-14(18)19-9-20-22(12)13/h7,9-10H,4-6,8H2,1-3H3,(H2,18,19,20)/t10-/m1/s1
InChIKeyUBNQYOYAZCHZKV-SNVBAGLBSA-N
MW396.29 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 90397256) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID90397256
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Nametert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Br)c3c(N)ncnn23)C1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-6-4-5-10(8-21)12-7-11(17)13-14(18)19-9-20-22(12)13/h7,9-10H,4-6,8H2,1-3H3,(H2,18,19,20)/t10-/m1/s1
InChIKeyUBNQYOYAZCHZKV-SNVBAGLBSA-N
XLogP3.19
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
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

Analyze tert-butyl (3R)-3-(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 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590
tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 58529901
tert-butyl (3R)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 142415547
tert-butyl (3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 142415489
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
butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 71134469
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 90397256) is tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Br)c3c(N)ncnn23)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is UBNQYOYAZCHZKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-6-4-5-10(8-21)12-7-11(17)13-14(18)19-9-20-22(12)13/h7,9-10H,4-6,8H2,1-3H3,(H2,18,19,20)/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(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, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90397256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).