1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

C26H24N8OS — CID 137215973

About 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 137215973) has the molecular formula C26H24N8OS and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 137215973
• Molecular Formula: C26H24N8OS
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(C)s6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C26H24N8OS/c1-3-4-21(35)30-17-9-15(11-27-13-17)16-10-19-23(33-34-24(19)29-12-16)26-31-22-18(7-8-28-25(22)32-26)20-6-5-14(2)36-20/h5-13,21,30,35H,3-4H2,1-2H3,(H,28,31,32)(H,29,33,34)
• InChIKey: WEDQELBPYJNONN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.53
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 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 137215973) is 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is CCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(C)s6)c5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The InChIKey is WEDQELBPYJNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8OS/c1-3-4-21(35)30-17-9-15(11-27-13-17)16-10-19-23(33-34-24(19)29-12-16)26-31-22-18(7-8-28-25(22)32-26)20-6-5-14(2)36-20/h5-13,21,30,35H,3-4H2,1-2H3,(H,28,31,32)(H,29,33,34).

What are the key properties of 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 496.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 137215973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).