phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C28H20N8OS — CID 137246349

About phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137246349) has the molecular formula C28H20N8OS and a molecular weight of 516.59 g/mol. Its IUPAC name is phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137246349
• Molecular Formula: C28H20N8OS
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.15
• IUPAC Name: phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C28H20N8OS/c37-28(16-5-2-1-3-6-16)32-19-9-17(11-29-13-19)18-10-20-25(35-36-26(20)31-12-18)27-33-22-15-30-14-21(24(22)34-27)23-7-4-8-38-23/h1-15,28,32,37H,(H,33,34)(H,31,35,36)
• InChIKey: BWCWQDGUGWMADQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137246349) is phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1)c1ccccc1.

What is the InChIKey of phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is BWCWQDGUGWMADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8OS/c37-28(16-5-2-1-3-6-16)32-19-9-17(11-29-13-19)18-10-20-25(35-36-26(20)31-12-18)27-33-22-15-30-14-21(24(22)34-27)23-7-4-8-38-23/h1-15,28,32,37H,(H,33,34)(H,31,35,36).

What are the key properties of phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 516.59 g/mol, XLogP of 5.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137246349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).