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

C36H33N7O2 — CID 171103134

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde (PubChem CID 171103134) has the molecular formula C36H33N7O2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde
• PubChem CID: 171103134
• Molecular Formula: C36H33N7O2
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.27
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCC(Nc3ccc(C=O)c(O)c3)CC2)cc1
• InChI: InChI=1S/C36H33N7O2/c37-34-30(7-4-18-38-34)35-41-32-15-14-31(25-5-2-1-3-6-25)40-36(32)43(35)29-12-8-24(9-13-29)22-42-19-16-27(17-20-42)39-28-11-10-26(23-44)33(45)21-28/h1-15,18,21,23,27,39,45H,16-17,19-20,22H2,(H2,37,38)
• InChIKey: BYJYJTGXXDSVKC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde (CID 171103134) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-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]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCC(Nc3ccc(C=O)c(O)c3)CC2)cc1.

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

The InChIKey is BYJYJTGXXDSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O2/c37-34-30(7-4-18-38-34)35-41-32-15-14-31(25-5-2-1-3-6-25)40-36(32)43(35)29-12-8-24(9-13-29)22-42-19-16-27(17-20-42)39-28-11-10-26(23-44)33(45)21-28/h1-15,18,21,23,27,39,45H,16-17,19-20,22H2,(H2,37,38).

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde has a molecular weight of 595.71 g/mol, XLogP of 6.33, 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]methyl]piperidin-4-yl]amino]-2-hydroxybenzaldehyde is sourced from PubChem (CID 171103134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).