2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone

C21H23ClF2N8O2 — CID 58168430

About 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone

2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone (PubChem CID 58168430) has the molecular formula C21H23ClF2N8O2 and a molecular weight of 492.92 g/mol. Its IUPAC name is 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone
• PubChem CID: 58168430
• Molecular Formula: C21H23ClF2N8O2
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone
• SMILES: Cc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(C(=O)CCl)C2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H23ClF2N8O2/c1-12-3-2-4-14-16(12)26-18(17(23)24)32(14)21-28-19(25-13-10-31(11-13)15(33)9-22)27-20(29-21)30-5-7-34-8-6-30/h2-4,13,17H,5-11H2,1H3,(H,25,27,28,29)
• InChIKey: WMQCVEQKRGVJOU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone (CID 58168430) is 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone is Cc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(C(=O)CCl)C2)nc(N2CCOCC2)n1.

What is the InChIKey of 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone?

The InChIKey is WMQCVEQKRGVJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N8O2/c1-12-3-2-4-14-16(12)26-18(17(23)24)32(14)21-28-19(25-13-10-31(11-13)15(33)9-22)27-20(29-21)30-5-7-34-8-6-30/h2-4,13,17H,5-11H2,1H3,(H,25,27,28,29).

What are the key properties of 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone?

2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 492.92 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 58168430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).