2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile

C33H28N10 — CID 174235830

About 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile

2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile (PubChem CID 174235830) has the molecular formula C33H28N10 and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile
• PubChem CID: 174235830
• Molecular Formula: C33H28N10
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)c2n1
• InChI: InChI=1S/C33H28N10/c34-21-24-5-1-2-6-26(24)28-12-13-29-32(39-28)43(31(40-29)27-7-3-14-36-30(27)35)25-10-8-23(9-11-25)22-41-17-19-42(20-18-41)33-37-15-4-16-38-33/h1-16H,17-20,22H2,(H2,35,36)
• InChIKey: XYFCYPNZQQPCIU-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile?

The IUPAC name of 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile (CID 174235830) is 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile.

What is the SMILES notation for 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile?

The canonical SMILES for 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile is N#Cc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)c2n1.

What is the InChIKey of 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile?

The InChIKey is XYFCYPNZQQPCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N10/c34-21-24-5-1-2-6-26(24)28-12-13-29-32(39-28)43(31(40-29)27-7-3-14-36-30(27)35)25-10-8-23(9-11-25)22-41-17-19-42(20-18-41)33-37-15-4-16-38-33/h1-16H,17-20,22H2,(H2,35,36).

What are the key properties of 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile?

2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile has a molecular weight of 564.66 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 174235830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).