4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane

C34H40N8 — CID 171625663

About 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane

4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane (PubChem CID 171625663) has the molecular formula C34H40N8 and a molecular weight of 560.75 g/mol. Its IUPAC name is 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
• PubChem CID: 171625663
• Molecular Formula: C34H40N8
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.34
• IUPAC Name: 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
• SMILES: CC.CC.CC1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCN1C#N
• InChI: InChI=1S/C30H28N8.2C2H6/c1-21-18-36(16-17-37(21)20-31)19-22-9-11-24(12-10-22)38-29(25-8-5-15-33-28(25)32)35-27-14-13-26(34-30(27)38)23-6-3-2-4-7-23;2*1-2/h2-15,21H,16-19H2,1H3,(H2,32,33);2*1-2H3
• InChIKey: WOUUITCDPPLDRK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane (CID 171625663) is 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane.

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

The canonical SMILES for 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane is CC.CC.CC1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCN1C#N.

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

The InChIKey is WOUUITCDPPLDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8.2C2H6/c1-21-18-36(16-17-37(21)20-31)19-22-9-11-24(12-10-22)38-29(25-8-5-15-33-28(25)32)35-27-14-13-26(34-30(27)38)23-6-3-2-4-7-23;2*1-2/h2-15,21H,16-19H2,1H3,(H2,32,33);2*1-2H3.

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

4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane has a molecular weight of 560.75 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane is sourced from PubChem (CID 171625663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).