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

C27H24N8O — CID 138578218

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

1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 138578218) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 138578218
• Molecular Formula: C27H24N8O
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CCCC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C27H24N8O/c1-2-6-24(36)31-17-11-16(13-28-14-17)22-12-19-23(15-30-22)34-35-26(19)27-32-21-9-5-7-18(25(21)33-27)20-8-3-4-10-29-20/h3-5,7-15,24,31,36H,2,6H2,1H3,(H,32,33)(H,34,35)
• InChIKey: XQPZTYRPQRIHCP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.16
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 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 138578218) is 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

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

The canonical SMILES for 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is CCCC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is XQPZTYRPQRIHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-2-6-24(36)31-17-11-16(13-28-14-17)22-12-19-23(15-30-22)34-35-26(19)27-32-21-9-5-7-18(25(21)33-27)20-8-3-4-10-29-20/h3-5,7-15,24,31,36H,2,6H2,1H3,(H,32,33)(H,34,35).

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

1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 476.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 138578218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).