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

C30H28FN7OS — CID 137291806

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

cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137291806) has the molecular formula C30H28FN7OS and a molecular weight of 553.67 g/mol. Its IUPAC name is cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137291806
• Molecular Formula: C30H28FN7OS
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.21
• IUPAC Name: cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)nc23)s1
• InChI: InChI=1S/C30H28FN7OS/c1-16-10-11-23(40-16)20-8-5-9-21-27(20)36-29(35-21)28-24-22(37-38-28)15-33-26(25(24)31)18-12-19(14-32-13-18)34-30(39)17-6-3-2-4-7-17/h5,8-15,17,30,34,39H,2-4,6-7H2,1H3,(H,35,36)(H,37,38)
• InChIKey: HKNBWOSJWIQTIO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	7.05
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 cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137291806) is cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)nc23)s1.

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

The InChIKey is HKNBWOSJWIQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7OS/c1-16-10-11-23(40-16)20-8-5-9-21-27(20)36-29(35-21)28-24-22(37-38-28)15-33-26(25(24)31)18-12-19(14-32-13-18)34-30(39)17-6-3-2-4-7-17/h5,8-15,17,30,34,39H,2-4,6-7H2,1H3,(H,35,36)(H,37,38).

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

cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 553.67 g/mol, XLogP of 7.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137291806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).