(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone

C21H25BrN6O2 — CID 91591639

IUPAC(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
SMILESCC(C)(C)OCN1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1
InChIInChI=1S/C21H25BrN6O2/c1-21(2,3)30-13-27-8-10-28(11-9-27)17-5-4-15-19(25-17)26-20(24-15)18(29)14-6-7-23-16(22)12-14/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,26)
InChIKeyZIGXAWSADAWHKT-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.24
Rot. Bonds5

About (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone

(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone (PubChem CID 91591639) has the molecular formula C21H25BrN6O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
PubChem CID91591639
Molecular FormulaC21H25BrN6O2
Molecular Weight473.38 g/mol
Exact Mass472.12
IUPAC Name(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
SMILESCC(C)(C)OCN1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1
InChIInChI=1S/C21H25BrN6O2/c1-21(2,3)30-13-27-8-10-28(11-9-27)17-5-4-15-19(25-17)26-20(24-15)18(29)14-6-7-23-16(22)12-14/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,26)
InChIKeyZIGXAWSADAWHKT-UHFFFAOYSA-N
XLogP3.24
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The IUPAC name of (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) is (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone is CC(C)(C)OCN1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The InChIKey is ZIGXAWSADAWHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2/c1-21(2,3)30-13-27-8-10-28(11-9-27)17-5-4-15-19(25-17)26-20(24-15)18(29)14-6-7-23-16(22)12-14/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,26).
What are the key properties of (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone has a molecular weight of 473.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone is sourced from PubChem (CID 91591639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).