4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C29H24FN11 — CID 171599190

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171599190) has the molecular formula C29H24FN11 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171599190
• Molecular Formula: C29H24FN11
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2nc1F
• InChI: InChI=1S/C29H24FN11/c1-33-22-15-23-29(39-26(22)30)41(28(37-23)21-3-2-11-35-27(21)32)20-6-4-18(5-7-20)17-40-13-9-19(10-14-40)36-24-8-12-34-25(16-31)38-24/h2-8,11-12,15,19H,9-10,13-14,17H2,(H2,32,35)(H,34,36,38)
• InChIKey: OUVXATHDTWWFPM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 138.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171599190) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is [C-]#[N+]c1cc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2nc1F.

What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is OUVXATHDTWWFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN11/c1-33-22-15-23-29(39-26(22)30)41(28(37-23)21-3-2-11-35-27(21)32)20-6-4-18(5-7-20)17-40-13-9-19(10-14-40)36-24-8-12-34-25(16-31)38-24/h2-8,11-12,15,19H,9-10,13-14,17H2,(H2,32,35)(H,34,36,38).

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 545.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-fluoro-6-isocyanoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171599190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).