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

C34H28N12 — CID 171599360

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

4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile (PubChem CID 171599360) has the molecular formula C34H28N12 and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile
• PubChem CID: 171599360
• Molecular Formula: C34H28N12
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.26
• IUPAC Name: 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(CN2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cnccc6C#N)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H28N12/c35-18-24-9-12-38-20-28(24)29-7-8-30-34(42-29)46(33(43-30)27-2-1-11-40-32(27)37)26-5-3-23(4-6-26)21-44-14-16-45(17-15-44)22-25-10-13-39-31(19-36)41-25/h1-13,20H,14-17,21-22H2,(H2,37,40)
• InChIKey: QSZUFDSLSQWEBC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile (CID 171599360) is 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile is N#Cc1nccc(CN2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cnccc6C#N)nc54)cc3)CC2)n1.

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

The InChIKey is QSZUFDSLSQWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N12/c35-18-24-9-12-38-20-28(24)29-7-8-30-34(42-29)46(33(43-30)27-2-1-11-40-32(27)37)26-5-3-23(4-6-26)21-44-14-16-45(17-15-44)22-25-10-13-39-31(19-36)41-25/h1-13,20H,14-17,21-22H2,(H2,37,40).

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

4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile has a molecular weight of 604.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 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-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171599360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).