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

C28H26N8OS — CID 139314464

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

cyclohexyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 139314464) has the molecular formula C28H26N8OS and a molecular weight of 522.64 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-(7-thiophen-3-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: cyclohexyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 139314464
• Molecular Formula: C28H26N8OS
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.20
• IUPAC Name: cyclohexyl-[[5-[3-(7-thiophen-3-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(-c6ccsc6)cncc5[nH]4)c3c2)c1)C1CCCCC1
• InChI: InChI=1S/C28H26N8OS/c37-28(16-4-2-1-3-5-16)32-20-8-18(10-29-12-20)19-9-21-25(35-36-26(21)31-11-19)27-33-23-14-30-13-22(24(23)34-27)17-6-7-38-15-17/h6-16,28,32,37H,1-5H2,(H,33,34)(H,31,35,36)
• InChIKey: WMVSOPYZGGZIAI-UHFFFAOYSA-N
• XLogP: 6.00
• 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	522.64
LogP ≤ 5	6.00
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 cyclohexyl-[[5-[3-(7-thiophen-3-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 cyclohexyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 139314464) is cyclohexyl-[[5-[3-(7-thiophen-3-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 cyclohexyl-[[5-[3-(7-thiophen-3-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 cyclohexyl-[[5-[3-(7-thiophen-3-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(-c6ccsc6)cncc5[nH]4)c3c2)c1)C1CCCCC1.

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

The InChIKey is WMVSOPYZGGZIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8OS/c37-28(16-4-2-1-3-5-16)32-20-8-18(10-29-12-20)19-9-21-25(35-36-26(21)31-11-19)27-33-23-14-30-13-22(24(23)34-27)17-6-7-38-15-17/h6-16,28,32,37H,1-5H2,(H,33,34)(H,31,35,36).

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

cyclohexyl-[[5-[3-(7-thiophen-3-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 522.64 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[[5-[3-(7-thiophen-3-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 139314464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).