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

C21H23BrN6O3 — CID 86664354

IUPACtert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1
InChIInChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13/h4-7,12H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyZAPHWBCRSCEZIK-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.40
Rot. Bonds3

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

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 86664354) has the molecular formula C21H23BrN6O3 and a molecular weight of 487.36 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID86664354
Molecular FormulaC21H23BrN6O3
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1
InChIInChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13/h4-7,12H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyZAPHWBCRSCEZIK-UHFFFAOYSA-N
XLogP3.40
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
CID 91591639
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
CID 87067742
tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
CID 145169422
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 171778034
[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]methanone
CID 174664764
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 66599655
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (CID 86664354) is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is ZAPHWBCRSCEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13/h4-7,12H,8-11H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 487.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86664354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).