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

C29H26FN7O — CID 137246374

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

1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 137246374) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
• PubChem CID: 137246374
• Molecular Formula: C29H26FN7O
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
• SMILES: CC(C)(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H26FN7O/c1-29(2,3)28(38)33-18-11-16(13-31-15-18)17-12-21-25(36-37-26(21)32-14-17)27-34-23-10-6-8-20(24(23)35-27)19-7-4-5-9-22(19)30/h4-15,28,33,38H,1-3H3,(H,34,35)(H,32,36,37)
• InChIKey: GJDKAJVPYVOZIR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.15
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 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol (CID 137246374) is 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2)c1.

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

The InChIKey is GJDKAJVPYVOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-29(2,3)28(38)33-18-11-16(13-31-15-18)17-12-21-25(36-37-26(21)32-14-17)27-34-23-10-6-8-20(24(23)35-27)19-7-4-5-9-22(19)30/h4-15,28,33,38H,1-3H3,(H,34,35)(H,32,36,37).

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

1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 507.57 g/mol, XLogP of 6.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 137246374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).