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

C32H26FN11O — CID 177316597

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

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile (PubChem CID 177316597) has the molecular formula C32H26FN11O and a molecular weight of 599.63 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile
• PubChem CID: 177316597
• Molecular Formula: C32H26FN11O
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.23
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(ON2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C32H26FN11O/c33-22-5-8-25(38-19-22)26-9-10-27-32(39-26)44(31(40-27)24-2-1-12-37-30(24)35)23-6-3-21(4-7-23)20-42-14-16-43(17-15-42)45-29-11-13-36-28(18-34)41-29/h1-13,19H,14-17,20H2,(H2,35,37)
• InChIKey: JSTWSFNJOHCQDL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 147.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	4.04
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-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile?

The IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile (CID 177316597) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile is N#Cc1nccc(ON2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1.

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

The InChIKey is JSTWSFNJOHCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN11O/c33-22-5-8-25(38-19-22)26-9-10-27-32(39-26)44(31(40-27)24-2-1-12-37-30(24)35)23-6-3-21(4-7-23)20-42-14-16-43(17-15-42)45-29-11-13-36-28(18-34)41-29/h1-13,19H,14-17,20H2,(H2,35,37).

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

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile has a molecular weight of 599.63 g/mol, XLogP of 4.04, 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-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]oxypyrimidine-2-carbonitrile is sourced from PubChem (CID 177316597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).