4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde

C33H28N6O2 — CID 169175263

About 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde (PubChem CID 169175263) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde
• PubChem CID: 169175263
• Molecular Formula: C33H28N6O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCCc2ccc(C=O)c(O)c2)cc1
• InChI: InChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36)
• InChIKey: OMBAVJOHMDVMKX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde?

The IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde (CID 169175263) is 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCCc2ccc(C=O)c(O)c2)cc1.

What is the InChIKey of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde?

The InChIKey is OMBAVJOHMDVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36).

What are the key properties of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde?

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde has a molecular weight of 540.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 169175263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).