2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane

C31H32N8 — CID 171103434

About 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane

2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane (PubChem CID 171103434) has the molecular formula C31H32N8 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane.

Molecular Properties

• Compound Name: 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
• PubChem CID: 171103434
• Molecular Formula: C31H32N8
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
• SMILES: CC.N#Cc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCNCC4)cc3)c2n1
• InChI: InChI=1S/C29H26N8.C2H6/c30-18-21-4-1-2-5-23(21)25-11-12-26-29(34-25)37(28(35-26)24-6-3-13-33-27(24)31)22-9-7-20(8-10-22)19-36-16-14-32-15-17-36;1-2/h1-13,32H,14-17,19H2,(H2,31,33);1-2H3
• InChIKey: NEZKEADAPNABDM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 108.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane?

The IUPAC name of 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane (CID 171103434) is 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane.

What is the SMILES notation for 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane?

The canonical SMILES for 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane is CC.N#Cc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCNCC4)cc3)c2n1.

What is the InChIKey of 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane?

The InChIKey is NEZKEADAPNABDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8.C2H6/c30-18-21-4-1-2-5-23(21)25-11-12-26-29(34-25)37(28(35-26)24-6-3-13-33-27(24)31)22-9-7-20(8-10-22)19-36-16-14-32-15-17-36;1-2/h1-13,32H,14-17,19H2,(H2,31,33);1-2H3.

What are the key properties of 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane?

2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane has a molecular weight of 516.65 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane is sourced from PubChem (CID 171103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).