[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine

C44H53Br2N9O3 — CID 159748537

IUPAC[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESBrc1cnc2nc(-c3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3)[nH]c2c1.OCC1CCCCN1CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C24H30BrN5O.C20H23BrN4O2/c25-19-16-22-24(26-17-19)28-23(27-22)18-4-6-21(7-5-18)31-15-14-29-12-8-20(9-13-29)30-10-2-1-3-11-30;21-15-11-18-20(22-12-15)24-19(23-18)14-4-6-17(7-5-14)27-10-9-25-8-2-1-3-16(25)13-26/h4-7,16-17,20H,1-3,8-15H2,(H,26,27,28);4-7,11-12,16,26H,1-3,8-10,13H2,(H,22,23,24)
InChIKeyNDIZIKNUWOJLHQ-UHFFFAOYSA-N
MW915.78 g/mol
LogP8.33
Rot. Bonds12

About [1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine

[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 159748537) has the molecular formula C44H53Br2N9O3 and a molecular weight of 915.78 g/mol. Its IUPAC name is [1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID159748537
Molecular FormulaC44H53Br2N9O3
Molecular Weight915.78 g/mol
Exact Mass913.26
IUPAC Name[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESBrc1cnc2nc(-c3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3)[nH]c2c1.OCC1CCCCN1CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C24H30BrN5O.C20H23BrN4O2/c25-19-16-22-24(26-17-19)28-23(27-22)18-4-6-21(7-5-18)31-15-14-29-12-8-20(9-13-29)30-10-2-1-3-11-30;21-15-11-18-20(22-12-15)24-19(23-18)14-4-6-17(7-5-14)27-10-9-25-8-2-1-3-16(25)13-26/h4-7,16-17,20H,1-3,8-15H2,(H,26,27,28);4-7,11-12,16,26H,1-3,8-10,13H2,(H,22,23,24)
InChIKeyNDIZIKNUWOJLHQ-UHFFFAOYSA-N
XLogP8.33
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.78
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-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]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine (CID 159748537) is [1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-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]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-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]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine is Brc1cnc2nc(-c3ccc(OCCN4CCC(N5CCCCC5)CC4)cc3)[nH]c2c1.OCC1CCCCN1CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.
What is the InChIKey of [1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is NDIZIKNUWOJLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O.C20H23BrN4O2/c25-19-16-22-24(26-17-19)28-23(27-22)18-4-6-21(7-5-18)31-15-14-29-12-8-20(9-13-29)30-10-2-1-3-11-30;21-15-11-18-20(22-12-15)24-19(23-18)14-4-6-17(7-5-14)27-10-9-25-8-2-1-3-16(25)13-26/h4-7,16-17,20H,1-3,8-15H2,(H,26,27,28);4-7,11-12,16,26H,1-3,8-10,13H2,(H,22,23,24).
What are the key properties of [1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine?
[1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 915.78 g/mol, XLogP of 8.33, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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]ethyl]piperidin-2-yl]methanol;6-bromo-2-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 159748537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).