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

C37H35N7O2 — CID 171103472

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-methoxybenzaldehyde (PubChem CID 171103472) has the molecular formula C37H35N7O2 and a molecular weight of 609.73 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-methoxybenzaldehyde.

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-methoxybenzaldehyde
• PubChem CID: 171103472
• Molecular Formula: C37H35N7O2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.29
• 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-methoxybenzaldehyde
• SMILES: COc1cc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)ccc1C=O
• InChI: InChI=1S/C37H35N7O2/c1-46-34-22-29(12-11-27(34)24-45)40-28-17-20-43(21-18-28)23-25-9-13-30(14-10-25)44-36(31-8-5-19-39-35(31)38)42-33-16-15-32(41-37(33)44)26-6-3-2-4-7-26/h2-16,19,22,24,28,40H,17-18,20-21,23H2,1H3,(H2,38,39)
• InChIKey: LBWPZYLVOXWEGA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
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-methoxybenzaldehyde?

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-methoxybenzaldehyde (CID 171103472) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-methoxybenzaldehyde.

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-methoxybenzaldehyde?

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-methoxybenzaldehyde is COc1cc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)ccc1C=O.

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-methoxybenzaldehyde?

The InChIKey is LBWPZYLVOXWEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O2/c1-46-34-22-29(12-11-27(34)24-45)40-28-17-20-43(21-18-28)23-25-9-13-30(14-10-25)44-36(31-8-5-19-39-35(31)38)42-33-16-15-32(41-37(33)44)26-6-3-2-4-7-26/h2-16,19,22,24,28,40H,17-18,20-21,23H2,1H3,(H2,38,39).

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-methoxybenzaldehyde?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-2-methoxybenzaldehyde has a molecular weight of 609.73 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 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-methoxybenzaldehyde is sourced from PubChem (CID 171103472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).