1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

C34H37FN8O2 — CID 137230387

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137230387) has the molecular formula C34H37FN8O2 and a molecular weight of 608.72 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• PubChem CID: 137230387
• Molecular Formula: C34H37FN8O2
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.30
• IUPAC Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)nc23)c1
• InChI: InChI=1S/C34H37FN8O2/c1-34(2,3)16-30(44)38-23-12-21(17-36-18-23)28-15-26-29(19-37-28)41-42-32(26)33-39-27-8-6-7-25(31(27)40-33)20-11-22(35)14-24(13-20)45-10-9-43(4)5/h6-8,11-15,17-19,30,38,44H,9-10,16H2,1-5H3,(H,39,40)(H,41,42)
• InChIKey: JNVGRCXWFIRRPF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	6.48
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-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137230387) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)nc23)c1.

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

The InChIKey is JNVGRCXWFIRRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O2/c1-34(2,3)16-30(44)38-23-12-21(17-36-18-23)28-15-26-29(19-37-28)41-42-32(26)33-39-27-8-6-7-25(31(27)40-33)20-11-22(35)14-24(13-20)45-10-9-43(4)5/h6-8,11-15,17-19,30,38,44H,9-10,16H2,1-5H3,(H,39,40)(H,41,42).

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

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 608.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137230387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).