4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C32H27N11 — CID 171495450

About 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 171495450) has the molecular formula C32H27N11 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 171495450
• Molecular Formula: C32H27N11
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cccnc6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C32H27N11/c33-19-28-36-14-11-29(40-28)42-17-15-41(16-18-42)21-22-5-7-24(8-6-22)43-31(25-4-2-13-37-30(25)34)39-27-10-9-26(38-32(27)43)23-3-1-12-35-20-23/h1-14,20H,15-18,21H2,(H2,34,37)
• InChIKey: ZKAPXMKQTPUITO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 138.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 171495450) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cccnc6)nc54)cc3)CC2)n1.

What is the InChIKey of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The InChIKey is ZKAPXMKQTPUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N11/c33-19-28-36-14-11-29(40-28)42-17-15-41(16-18-42)21-22-5-7-24(8-6-22)43-31(25-4-2-13-37-30(25)34)39-27-10-9-26(38-32(27)43)23-3-1-12-35-20-23/h1-14,20H,15-18,21H2,(H2,34,37).

What are the key properties of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 565.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).