cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C30H28N6OS — CID 137284340

About cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137284340) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137284340
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccs6)cccc5[nH]4)c3c2)c1)C1CCCCC1
• InChI: InChI=1S/C30H28N6OS/c37-30(18-6-2-1-3-7-18)33-21-12-19(15-31-17-21)20-13-24-28(35-36-29(24)32-16-20)26-14-23-22(27-10-5-11-38-27)8-4-9-25(23)34-26/h4-5,8-18,30,33-34,37H,1-3,6-7H2,(H,32,35,36)
• InChIKey: ACPIUZIVLXPTBK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 102.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137284340) is cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccs6)cccc5[nH]4)c3c2)c1)C1CCCCC1.

What is the InChIKey of cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is ACPIUZIVLXPTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6OS/c37-30(18-6-2-1-3-7-18)33-21-12-19(15-31-17-21)20-13-24-28(35-36-29(24)32-16-20)26-14-23-22(27-10-5-11-38-27)8-4-9-25(23)34-26/h4-5,8-18,30,33-34,37H,1-3,6-7H2,(H,32,35,36).

What are the key properties of cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 520.66 g/mol, XLogP of 7.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137284340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).