N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane

C39H39N7O3 — CID 171103485

About N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane (PubChem CID 171103485) has the molecular formula C39H39N7O3 and a molecular weight of 653.79 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane.

Molecular Properties

• Compound Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane
• PubChem CID: 171103485
• Molecular Formula: C39H39N7O3
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.31
• IUPAC Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane
• SMILES: CC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCC(NC(=O)c3cccc(C=O)c3O)CC2)cc1
• InChI: InChI=1S/C37H33N7O3.C2H6/c38-34-30(10-5-19-39-34)35-42-32-16-15-31(25-6-2-1-3-7-25)41-36(32)44(35)28-13-11-24(12-14-28)22-43-20-17-27(18-21-43)40-37(47)29-9-4-8-26(23-45)33(29)46;1-2/h1-16,19,23,27,46H,17-18,20-22H2,(H2,38,39)(H,40,47);1-2H3
• InChIKey: YMBIZCGQGUCJJJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	6.67
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 N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane?

The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane (CID 171103485) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane.

What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane?

The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane is CC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCC(NC(=O)c3cccc(C=O)c3O)CC2)cc1.

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

The InChIKey is YMBIZCGQGUCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O3.C2H6/c38-34-30(10-5-19-39-34)35-42-32-16-15-31(25-6-2-1-3-7-25)41-36(32)44(35)28-13-11-24(12-14-28)22-43-20-17-27(18-21-43)40-37(47)29-9-4-8-26(23-45)33(29)46;1-2/h1-16,19,23,27,46H,17-18,20-22H2,(H2,38,39)(H,40,47);1-2H3.

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

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane has a molecular weight of 653.79 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane is sourced from PubChem (CID 171103485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).