1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine

C38H45Br2N9O4 — CID 158029019

IUPAC1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCC(O)CNCCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COCCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1
InChIInChI=1S/C21H26BrN5O2.C17H19BrN4O2/c1-28-12-10-26-6-8-27(9-7-26)11-13-29-18-4-2-16(3-5-18)20-24-19-14-17(22)15-23-21(19)25-20;1-11(23)9-19-6-7-24-14-4-2-12(3-5-14)16-21-15-8-13(18)10-20-17(15)22-16/h2-5,14-15H,6-13H2,1H3,(H,23,24,25);2-5,8,10-11,19,23H,6-7,9H2,1H3,(H,20,21,22)
InChIKeyFGYNASKTYCVBBR-UHFFFAOYSA-N
MW851.64 g/mol
LogP5.77
Rot. Bonds15

About 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine

1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 158029019) has the molecular formula C38H45Br2N9O4 and a molecular weight of 851.64 g/mol. Its IUPAC name is 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID158029019
Molecular FormulaC38H45Br2N9O4
Molecular Weight851.64 g/mol
Exact Mass849.20
IUPAC Name1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCC(O)CNCCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COCCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1
InChIInChI=1S/C21H26BrN5O2.C17H19BrN4O2/c1-28-12-10-26-6-8-27(9-7-26)11-13-29-18-4-2-16(3-5-18)20-24-19-14-17(22)15-23-21(19)25-20;1-11(23)9-19-6-7-24-14-4-2-12(3-5-14)16-21-15-8-13(18)10-20-17(15)22-16/h2-5,14-15H,6-13H2,1H3,(H,23,24,25);2-5,8,10-11,19,23H,6-7,9H2,1H3,(H,20,21,22)
InChIKeyFGYNASKTYCVBBR-UHFFFAOYSA-N
XLogP5.77
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.64
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine (CID 158029019) is 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine is CC(O)CNCCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COCCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is FGYNASKTYCVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2.C17H19BrN4O2/c1-28-12-10-26-6-8-27(9-7-26)11-13-29-18-4-2-16(3-5-18)20-24-19-14-17(22)15-23-21(19)25-20;1-11(23)9-19-6-7-24-14-4-2-12(3-5-14)16-21-15-8-13(18)10-20-17(15)22-16/h2-5,14-15H,6-13H2,1H3,(H,23,24,25);2-5,8,10-11,19,23H,6-7,9H2,1H3,(H,20,21,22).
What are the key properties of 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 851.64 g/mol, XLogP of 5.77, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethylamino]propan-2-ol;6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158029019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).