1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C25H26BrN5O2 — CID 10255686

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26BrN5O2/c26-19-14-23-25(27-15-19)29-24(28-23)18-6-8-22(9-7-18)33-17-21(32)16-30-10-12-31(13-11-30)20-4-2-1-3-5-20/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29)
InChIKeyWJKAKCULKCQDMD-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 10255686) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID10255686
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26BrN5O2/c26-19-14-23-25(27-15-19)29-24(28-23)18-6-8-22(9-7-18)33-17-21(32)16-30-10-12-31(13-11-30)20-4-2-1-3-5-20/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29)
InChIKeyWJKAKCULKCQDMD-UHFFFAOYSA-N
XLogP3.95
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 10255686) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is OC(COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is WJKAKCULKCQDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c26-19-14-23-25(27-15-19)29-24(28-23)18-6-8-22(9-7-18)33-17-21(32)16-30-10-12-31(13-11-30)20-4-2-1-3-5-20/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 508.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 10255686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).