1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C27H30N8O2 — CID 168991817

About 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991817) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991817
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: COC(C)Cn1ncc(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)O)c1C
• InChI: InChI=1S/C27H30N8O2/c1-16-6-10-25(33-32-16)30-20-7-9-24-23(12-20)28-15-34(24)26-11-8-21(19(4)36)27(31-26)22-13-29-35(18(22)3)14-17(2)37-5/h6-13,15,17,19,36H,14H2,1-5H3,(H,30,33)
• InChIKey: YYWNIFZPBPBCLP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991817) is 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is COC(C)Cn1ncc(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)O)c1C.

What is the InChIKey of 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is YYWNIFZPBPBCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-16-6-10-25(33-32-16)30-20-7-9-24-23(12-20)28-15-34(24)26-11-8-21(19(4)36)27(31-26)22-13-29-35(18(22)3)14-17(2)37-5/h6-13,15,17,19,36H,14H2,1-5H3,(H,30,33).

What are the key properties of 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 498.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2-methoxypropyl)-5-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).