2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde

C23H23N7O2 — CID 87068330

IUPAC2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde
SMILESCOc1ncc(-c2ccccc2N2CCN(C(C=O)n3cnc4cccnc43)CC2)cn1
InChIInChI=1S/C23H23N7O2/c1-32-23-25-13-17(14-26-23)18-5-2-3-7-20(18)28-9-11-29(12-10-28)21(15-31)30-16-27-19-6-4-8-24-22(19)30/h2-8,13-16,21H,9-12H2,1H3
InChIKeyPMKKXDFDVBGXLI-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.42
Rot. Bonds6

About 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde

2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87068330) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87068330
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde
SMILESCOc1ncc(-c2ccccc2N2CCN(C(C=O)n3cnc4cccnc43)CC2)cn1
InChIInChI=1S/C23H23N7O2/c1-32-23-25-13-17(14-26-23)18-5-2-3-7-20(18)28-9-11-29(12-10-28)21(15-31)30-16-27-19-6-4-8-24-22(19)30/h2-8,13-16,21H,9-12H2,1H3
InChIKeyPMKKXDFDVBGXLI-UHFFFAOYSA-N
XLogP2.42
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde (CID 87068330) is 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde is COc1ncc(-c2ccccc2N2CCN(C(C=O)n3cnc4cccnc43)CC2)cn1.
What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is PMKKXDFDVBGXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-32-23-25-13-17(14-26-23)18-5-2-3-7-20(18)28-9-11-29(12-10-28)21(15-31)30-16-27-19-6-4-8-24-22(19)30/h2-8,13-16,21H,9-12H2,1H3.
What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 429.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazo[4,5-b]pyridin-3-yl-2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87068330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).