2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol

C46H53Br2N9O6 — CID 87957991

IUPAC2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCC(C)C(CO)NCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COc1cccc(N2CCN(CC(O)COc3ccc(-c4nc5ncc(Br)cc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H28BrN5O3.C20H25BrN4O3/c1-34-23-4-2-3-20(14-23)32-11-9-31(10-12-32)16-21(33)17-35-22-7-5-18(6-8-22)25-29-24-13-19(27)15-28-26(24)30-25;1-12(2)18(10-26)22-9-15(27)11-28-16-5-3-13(4-6-16)19-24-17-7-14(21)8-23-20(17)25-19/h2-8,13-15,21,33H,9-12,16-17H2,1H3,(H,28,29,30);3-8,12,15,18,22,26-27H,9-11H2,1-2H3,(H,23,24,25)
InChIKeyURQJTTSSGSPHCG-UHFFFAOYSA-N
MW987.79 g/mol
LogP6.69
Rot. Bonds17

About 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol

2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 87957991) has the molecular formula C46H53Br2N9O6 and a molecular weight of 987.79 g/mol. Its IUPAC name is 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID87957991
Molecular FormulaC46H53Br2N9O6
Molecular Weight987.79 g/mol
Exact Mass985.25
IUPAC Name2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCC(C)C(CO)NCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COc1cccc(N2CCN(CC(O)COc3ccc(-c4nc5ncc(Br)cc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H28BrN5O3.C20H25BrN4O3/c1-34-23-4-2-3-20(14-23)32-11-9-31(10-12-32)16-21(33)17-35-22-7-5-18(6-8-22)25-29-24-13-19(27)15-28-26(24)30-25;1-12(2)18(10-26)22-9-15(27)11-28-16-5-3-13(4-6-16)19-24-17-7-14(21)8-23-20(17)25-19/h2-8,13-15,21,33H,9-12,16-17H2,1H3,(H,28,29,30);3-8,12,15,18,22,26-27H,9-11H2,1-2H3,(H,23,24,25)
InChIKeyURQJTTSSGSPHCG-UHFFFAOYSA-N
XLogP6.69
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.79
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 87957991) is 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol is CC(C)C(CO)NCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.COc1cccc(N2CCN(CC(O)COc3ccc(-c4nc5ncc(Br)cc5[nH]4)cc3)CC2)c1.
What is the InChIKey of 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is URQJTTSSGSPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O3.C20H25BrN4O3/c1-34-23-4-2-3-20(14-23)32-11-9-31(10-12-32)16-21(33)17-35-22-7-5-18(6-8-22)25-29-24-13-19(27)15-28-26(24)30-25;1-12(2)18(10-26)22-9-15(27)11-28-16-5-3-13(4-6-16)19-24-17-7-14(21)8-23-20(17)25-19/h2-8,13-15,21,33H,9-12,16-17H2,1H3,(H,28,29,30);3-8,12,15,18,22,26-27H,9-11H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol?
2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 987.79 g/mol, XLogP of 6.69, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]amino]-3-methylbutan-1-ol;1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 87957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).