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

C27H23N7OS — CID 137291829

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

cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137291829) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137291829
• Molecular Formula: C27H23N7OS
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.17
• IUPAC Name: cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
• InChI: InChI=1S/C27H23N7OS/c35-27(15-3-1-4-15)30-18-9-17(11-28-12-18)22-10-20-23(13-29-22)33-34-25(20)26-31-21-6-2-5-19(24(21)32-26)16-7-8-36-14-16/h2,5-15,27,30,35H,1,3-4H2,(H,31,32)(H,33,34)
• InChIKey: NJODJLUJMJVRIB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.82
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 cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137291829) is cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1.

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

The InChIKey is NJODJLUJMJVRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c35-27(15-3-1-4-15)30-18-9-17(11-28-12-18)22-10-20-23(13-29-22)33-34-25(20)26-31-21-6-2-5-19(24(21)32-26)16-7-8-36-14-16/h2,5-15,27,30,35H,1,3-4H2,(H,31,32)(H,33,34).

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

cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 493.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137291829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).