4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile

C31H26N12O — CID 177316639

About 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile (PubChem CID 177316639) has the molecular formula C31H26N12O and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile
• PubChem CID: 177316639
• Molecular Formula: C31H26N12O
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.24
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile
• SMILES: N#Cc1ncnc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(=O)[nH]c6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C31H26N12O/c32-16-26-36-19-37-31(40-26)42-14-12-41(13-15-42)18-20-3-6-22(7-4-20)43-29(23-2-1-11-34-28(23)33)39-25-9-8-24(38-30(25)43)21-5-10-27(44)35-17-21/h1-11,17,19H,12-15,18H2,(H2,33,34)(H,35,44)
• InChIKey: KSQXAWLRMODPAI-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 171.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile?

The IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile (CID 177316639) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile.

What is the SMILES notation for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile?

The canonical SMILES for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile is N#Cc1ncnc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(=O)[nH]c6)nc54)cc3)CC2)n1.

What is the InChIKey of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile?

The InChIKey is KSQXAWLRMODPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N12O/c32-16-26-36-19-37-31(40-26)42-14-12-41(13-15-42)18-20-3-6-22(7-4-20)43-29(23-2-1-11-34-28(23)33)39-25-9-8-24(38-30(25)43)21-5-10-27(44)35-17-21/h1-11,17,19H,12-15,18H2,(H2,33,34)(H,35,44).

What are the key properties of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile?

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile has a molecular weight of 582.63 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 177316639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).