methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid

C24H26BN5O2 — CID 140732458

IUPACmethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C24H26BN5O2/c1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18/h2-12,31H,13-17H2,1H3,(H,26,27,28)
InChIKeyUSWYVTGARDKRPV-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.44
Rot. Bonds6

About methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid

methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid (PubChem CID 140732458) has the molecular formula C24H26BN5O2 and a molecular weight of 427.32 g/mol. Its IUPAC name is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid
PubChem CID140732458
Molecular FormulaC24H26BN5O2
Molecular Weight427.32 g/mol
Exact Mass427.22
IUPAC Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C24H26BN5O2/c1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18/h2-12,31H,13-17H2,1H3,(H,26,27,28)
InChIKeyUSWYVTGARDKRPV-UHFFFAOYSA-N
XLogP3.44
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid (CID 140732458) is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid is CB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.
What is the InChIKey of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid?
The InChIKey is USWYVTGARDKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN5O2/c1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18/h2-12,31H,13-17H2,1H3,(H,26,27,28).
What are the key properties of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid?
methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid has a molecular weight of 427.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid is sourced from PubChem (CID 140732458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).