N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide

C32H28N10O — CID 176947959

About N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide (PubChem CID 176947959) has the molecular formula C32H28N10O and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide
• PubChem CID: 176947959
• Molecular Formula: C32H28N10O
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide
• SMILES: NN/N=C(\N)c1ccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)cc1
• InChI: InChI=1S/C32H28N10O/c33-28(40-41-35)22-10-12-23(13-11-22)32(43)37-19-20-8-14-24(15-9-20)42-30(25-7-4-18-36-29(25)34)39-27-17-16-26(38-31(27)42)21-5-2-1-3-6-21/h1-18,41H,19,35H2,(H2,33,40)(H2,34,36)(H,37,43)
• InChIKey: QYTKGZYQJLZHMI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 175.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide?

The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide (CID 176947959) is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide.

What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide?

The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide is NN/N=C(\N)c1ccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)cc1.

What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide?

The InChIKey is QYTKGZYQJLZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N10O/c33-28(40-41-35)22-10-12-23(13-11-22)32(43)37-19-20-8-14-24(15-9-20)42-30(25-7-4-18-36-29(25)34)39-27-17-16-26(38-31(27)42)21-5-2-1-3-6-21/h1-18,41H,19,35H2,(H2,33,40)(H2,34,36)(H,37,43).

What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide?

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide has a molecular weight of 568.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide is sourced from PubChem (CID 176947959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).