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

C32H26FN11 — CID 171494853

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

4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494853) has the molecular formula C32H26FN11 and a molecular weight of 583.64 g/mol. Its IUPAC name is 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494853
• Molecular Formula: C32H26FN11
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.24
• IUPAC Name: 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cncnc5)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C32H26FN11/c33-23-3-6-26(38-18-23)27-7-8-28-32(40-27)44(31(41-28)22-16-35-20-36-17-22)25-4-1-21(2-5-25)19-43-13-10-24(11-14-43)39-29-9-12-37-30(15-34)42-29/h1-9,12,16-18,20,24H,10-11,13-14,19H2,(H,37,39,42)
• InChIKey: VQURJPSHNIXZDC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494853) is 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cncnc5)nc5ccc(-c6ccc(F)cn6)nc54)cc3)CC2)n1.

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

The InChIKey is VQURJPSHNIXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN11/c33-23-3-6-26(38-18-23)27-7-8-28-32(40-27)44(31(41-28)22-16-35-20-36-17-22)25-4-1-21(2-5-25)19-43-13-10-24(11-14-43)39-29-9-12-37-30(15-34)42-29/h1-9,12,16-18,20,24H,10-11,13-14,19H2,(H,37,39,42).

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

4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 583.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[5-(5-fluoro-2-pyridinyl)-2-pyrimidin-5-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).