(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

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 CID: 91591639
• Molecular Formula: C21H25BrN6O2
• Molecular Weight: 473.38 g/mol
• Exact Mass: 472.12
• 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
• SMILES: CC(C)(C)OCN1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1
• InChI: 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)
• InChIKey: ZIGXAWSADAWHKT-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).