3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde

C26H26N4O2 — CID 87801459

IUPAC3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)c1
InChIInChI=1S/C26H26N4O2/c31-18-19-5-4-8-21(17-19)25-23(20-6-2-1-3-7-20)24-22(9-10-29-26(24)32-25)28-13-16-30-14-11-27-12-15-30/h1-10,17-18,27H,11-16H2,(H,28,29)
InChIKeyZNVPQRFLZDFHIA-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.29
Rot. Bonds7

About 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde

3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde (PubChem CID 87801459) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde
PubChem CID87801459
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)c1
InChIInChI=1S/C26H26N4O2/c31-18-19-5-4-8-21(17-19)25-23(20-6-2-1-3-7-20)24-22(9-10-29-26(24)32-25)28-13-16-30-14-11-27-12-15-30/h1-10,17-18,27H,11-16H2,(H,28,29)
InChIKeyZNVPQRFLZDFHIA-UHFFFAOYSA-N
XLogP4.29
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde?
The IUPAC name of 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde (CID 87801459) is 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde.
What is the SMILES notation for 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde?
The canonical SMILES for 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde is O=Cc1cccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)c1.
What is the InChIKey of 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde?
The InChIKey is ZNVPQRFLZDFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-18-19-5-4-8-21(17-19)25-23(20-6-2-1-3-7-20)24-22(9-10-29-26(24)32-25)28-13-16-30-14-11-27-12-15-30/h1-10,17-18,27H,11-16H2,(H,28,29).
What are the key properties of 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde?
3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde has a molecular weight of 426.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde is sourced from PubChem (CID 87801459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).