tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate

C15H20BrN5O2 — CID 171778034

IUPACtert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3nc(Br)ccc3[nH]2)CC1
InChIInChI=1S/C15H20BrN5O2/c1-15(2,3)23-14(22)21-8-6-20(7-9-21)13-17-10-4-5-11(16)18-12(10)19-13/h4-5H,6-9H2,1-3H3,(H,17,18,19)
InChIKeyXVOCIVOWXQMWDB-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate (PubChem CID 171778034) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
PubChem CID171778034
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Nametert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3nc(Br)ccc3[nH]2)CC1
InChIInChI=1S/C15H20BrN5O2/c1-15(2,3)23-14(22)21-8-6-20(7-9-21)13-17-10-4-5-11(16)18-12(10)19-13/h4-5H,6-9H2,1-3H3,(H,17,18,19)
InChIKeyXVOCIVOWXQMWDB-UHFFFAOYSA-N
XLogP2.78
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
CID 145169422
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 86664354
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
CID 89494288
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide
CID 137045865
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate (CID 171778034) is tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3nc(Br)ccc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate?
The InChIKey is XVOCIVOWXQMWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2/c1-15(2,3)23-14(22)21-8-6-20(7-9-21)13-17-10-4-5-11(16)18-12(10)19-13/h4-5H,6-9H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171778034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).