4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde

C34H29N7O2 — CID 169175512

About 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde

4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde (PubChem CID 169175512) has the molecular formula C34H29N7O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde
• PubChem CID: 169175512
• Molecular Formula: C34H29N7O2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.24
• IUPAC Name: 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(N2CC(NCc3ccc(C=O)c(O)c3)C2)cc1
• InChI: InChI=1S/C34H29N7O2/c35-32-28(7-4-16-36-32)33-39-30-15-14-29(23-5-2-1-3-6-23)38-34(30)41(33)27-12-10-26(11-13-27)40-19-25(20-40)37-18-22-8-9-24(21-42)31(43)17-22/h1-17,21,25,37,43H,18-20H2,(H2,35,36)
• InChIKey: QDXJCFHVHRSOLV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde?

The IUPAC name of 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde (CID 169175512) is 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(N2CC(NCc3ccc(C=O)c(O)c3)C2)cc1.

What is the InChIKey of 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde?

The InChIKey is QDXJCFHVHRSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O2/c35-32-28(7-4-16-36-32)33-39-30-15-14-29(23-5-2-1-3-6-23)38-34(30)41(33)27-12-10-26(11-13-27)40-19-25(20-40)37-18-22-8-9-24(21-42)31(43)17-22/h1-17,21,25,37,43H,18-20H2,(H2,35,36).

What are the key properties of 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde?

4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde has a molecular weight of 567.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]azetidin-3-yl]amino]methyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 169175512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).