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

C27H25N7OS — CID 137246396

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

2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137246396) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 137246396
• Molecular Formula: C27H25N7OS
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• SMILES: CC(C)(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H25N7OS/c1-27(2,3)26(35)30-18-9-16(11-28-13-18)17-10-20-23(33-34-24(20)29-12-17)25-31-21-6-4-5-19(22(21)32-25)15-7-8-36-14-15/h4-14,26,30,35H,1-3H3,(H,31,32)(H,29,33,34)
• InChIKey: XNWRALJIYCVQFS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	6.07
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 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137246396) is 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

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

The canonical SMILES for 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is CC(C)(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is XNWRALJIYCVQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-27(2,3)26(35)30-18-9-16(11-28-13-18)17-10-20-23(33-34-24(20)29-12-17)25-31-21-6-4-5-19(22(21)32-25)15-7-8-36-14-15/h4-14,26,30,35H,1-3H3,(H,31,32)(H,29,33,34).

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

2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 495.61 g/mol, XLogP of 6.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137246396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).