2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

C26H23N7OS — CID 137291843

About 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137291843) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 137291843
• Molecular Formula: C26H23N7OS
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• SMILES: CC(C)C(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C26H23N7OS/c1-14(2)26(34)29-17-8-16(10-27-11-17)21-9-19-22(12-28-21)32-33-24(19)25-30-20-5-3-4-18(23(20)31-25)15-6-7-35-13-15/h3-14,26,29,34H,1-2H3,(H,30,31)(H,32,33)
• InChIKey: ZRCDXVIJTBRYJE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137291843) is 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is CC(C)C(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The InChIKey is ZRCDXVIJTBRYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-14(2)26(34)29-17-8-16(10-27-11-17)21-9-19-22(12-28-21)32-33-24(19)25-30-20-5-3-4-18(23(20)31-25)15-6-7-35-13-15/h3-14,26,29,34H,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 481.59 g/mol, XLogP of 5.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).