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

C33H27ClN6O2 — CID 169175170

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

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-3-chloro-2-hydroxybenzaldehyde (PubChem CID 169175170) has the molecular formula C33H27ClN6O2 and a molecular weight of 575.07 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]-3-chloro-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]-3-chloro-2-hydroxybenzaldehyde
• PubChem CID: 169175170
• Molecular Formula: C33H27ClN6O2
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.19
• IUPAC Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-3-chloro-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCCc2ccc(C=O)c(O)c2Cl)cc1
• InChI: InChI=1S/C33H27ClN6O2/c34-29-23(10-11-24(20-41)30(29)42)16-18-36-19-21-8-12-25(13-9-21)40-32(26-7-4-17-37-31(26)35)39-28-15-14-27(38-33(28)40)22-5-2-1-3-6-22/h1-15,17,20,36,42H,16,18-19H2,(H2,35,37)
• InChIKey: PAQXKBMXICLXMI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.07
LogP ≤ 5	6.24
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]-3-chloro-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]-3-chloro-2-hydroxybenzaldehyde (CID 169175170) is 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-3-chloro-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]-3-chloro-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]-3-chloro-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCCc2ccc(C=O)c(O)c2Cl)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]-3-chloro-2-hydroxybenzaldehyde?

The InChIKey is PAQXKBMXICLXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN6O2/c34-29-23(10-11-24(20-41)30(29)42)16-18-36-19-21-8-12-25(13-9-21)40-32(26-7-4-17-37-31(26)35)39-28-15-14-27(38-33(28)40)22-5-2-1-3-6-22/h1-15,17,20,36,42H,16,18-19H2,(H2,35,37).

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]-3-chloro-2-hydroxybenzaldehyde?

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-3-chloro-2-hydroxybenzaldehyde has a molecular weight of 575.07 g/mol, XLogP of 6.24, 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]-3-chloro-2-hydroxybenzaldehyde is sourced from PubChem (CID 169175170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).