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

C33H27ClN10 — CID 171495160

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

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 171495160) has the molecular formula C33H27ClN10 and a molecular weight of 599.10 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 171495160
• Molecular Formula: C33H27ClN10
• Molecular Weight: 599.10 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(Cl)cc6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C33H27ClN10/c34-24-7-5-23(6-8-24)27-11-12-28-33(39-27)44(32(40-28)26-2-1-14-38-31(26)36)25-9-3-22(4-10-25)21-42-16-18-43(19-17-42)30-13-15-37-29(20-35)41-30/h1-15H,16-19,21H2,(H2,36,38)
• InChIKey: KWPARJRSNHTWGS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.10
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 171495160) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[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-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(Cl)cc6)nc54)cc3)CC2)n1.

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

The InChIKey is KWPARJRSNHTWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN10/c34-24-7-5-23(6-8-24)27-11-12-28-33(39-27)44(32(40-28)26-2-1-14-38-31(26)36)25-9-3-22(4-10-25)21-42-16-18-43(19-17-42)30-13-15-37-29(20-35)41-30/h1-15H,16-19,21H2,(H2,36,38).

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

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 599.10 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).