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

C49H51Br2N9O4 — CID 158659860

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCN(CCc1ccccc1)CC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.OC(COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26BrN5O2.C24H25BrN4O2/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;1-29(12-11-17-5-3-2-4-6-17)15-20(30)16-31-21-9-7-18(8-10-21)23-27-22-13-19(25)14-26-24(22)28-23/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29);2-10,13-14,20,30H,11-12,15-16H2,1H3,(H,26,27,28)
InChIKeyICPSSFPPKCLCAW-UHFFFAOYSA-N
MW989.81 g/mol
LogP8.25
Rot. Bonds16

About 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]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 158659860) has the molecular formula C49H51Br2N9O4 and a molecular weight of 989.81 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]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 CID158659860
Molecular FormulaC49H51Br2N9O4
Molecular Weight989.81 g/mol
Exact Mass987.24
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCN(CCc1ccccc1)CC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.OC(COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26BrN5O2.C24H25BrN4O2/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;1-29(12-11-17-5-3-2-4-6-17)15-20(30)16-31-21-9-7-18(8-10-21)23-27-22-13-19(25)14-26-24(22)28-23/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29);2-10,13-14,20,30H,11-12,15-16H2,1H3,(H,26,27,28)
InChIKeyICPSSFPPKCLCAW-UHFFFAOYSA-N
XLogP8.25
TPSA151.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.81
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol with MolForge

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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-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 158659860) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is CN(CCc1ccccc1)CC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.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-[methyl(2-phenylethyl)amino]propan-2-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is ICPSSFPPKCLCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2.C24H25BrN4O2/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;1-29(12-11-17-5-3-2-4-6-17)15-20(30)16-31-21-9-7-18(8-10-21)23-27-22-13-19(25)14-26-24(22)28-23/h1-9,14-15,21,32H,10-13,16-17H2,(H,27,28,29);2-10,13-14,20,30H,11-12,15-16H2,1H3,(H,26,27,28).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol;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-[methyl(2-phenylethyl)amino]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 989.81 g/mol, XLogP of 8.25, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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-[methyl(2-phenylethyl)amino]propan-2-ol;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 158659860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).