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

C22H28BrN5O3 — CID 10097085

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol
SMILESCOCCN1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1
InChIInChI=1S/C22H28BrN5O3/c1-30-11-10-27-6-8-28(9-7-27)14-18(29)15-31-19-4-2-16(3-5-19)21-25-20-12-17(23)13-24-22(20)26-21/h2-5,12-13,18,29H,6-11,14-15H2,1H3,(H,24,25,26)
InChIKeyHKECILBHUNTSPH-UHFFFAOYSA-N
MW490.40 g/mol
LogP2.39
Rot. Bonds9

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

1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 10097085) has the molecular formula C22H28BrN5O3 and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID10097085
Molecular FormulaC22H28BrN5O3
Molecular Weight490.40 g/mol
Exact Mass489.14
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol
SMILESCOCCN1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1
InChIInChI=1S/C22H28BrN5O3/c1-30-11-10-27-6-8-28(9-7-27)14-18(29)15-31-19-4-2-16(3-5-19)21-25-20-12-17(23)13-24-22(20)26-21/h2-5,12-13,18,29H,6-11,14-15H2,1H3,(H,24,25,26)
InChIKeyHKECILBHUNTSPH-UHFFFAOYSA-N
XLogP2.39
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-methoxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol (CID 10097085) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol is COCCN1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.
What is the InChIKey of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is HKECILBHUNTSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O3/c1-30-11-10-27-6-8-28(9-7-27)14-18(29)15-31-19-4-2-16(3-5-19)21-25-20-12-17(23)13-24-22(20)26-21/h2-5,12-13,18,29H,6-11,14-15H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol?
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 490.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 10097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).