tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane

C27H39F2N7O3Si — CID 69356430

About tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane

tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane (PubChem CID 69356430) has the molecular formula C27H39F2N7O3Si and a molecular weight of 575.74 g/mol. Its IUPAC name is tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane
• PubChem CID: 69356430
• Molecular Formula: C27H39F2N7O3Si
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.29
• IUPAC Name: tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane
• SMILES: C[C@H]1OCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4cc(O[Si](C)(C)C(C)(C)C)ccc43)n2)[C@H]1C
• InChI: InChI=1S/C27H39F2N7O3Si/c1-17-18(2)38-15-12-35(17)25-31-24(34-10-13-37-14-11-34)32-26(33-25)36-21-9-8-19(39-40(6,7)27(3,4)5)16-20(21)30-23(36)22(28)29/h8-9,16-18,22H,10-15H2,1-7H3/t17-,18+/m0/s1
• InChIKey: GZGRDGMUVAYRTO-ZWKOTPCHSA-N
• XLogP: 4.98
• TPSA: 90.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane (CID 69356430) is tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane is C[C@H]1OCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4cc(O[Si](C)(C)C(C)(C)C)ccc43)n2)[C@H]1C.

What is the InChIKey of tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane?

The InChIKey is GZGRDGMUVAYRTO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H39F2N7O3Si/c1-17-18(2)38-15-12-35(17)25-31-24(34-10-13-37-14-11-34)32-26(33-25)36-21-9-8-19(39-40(6,7)27(3,4)5)16-20(21)30-23(36)22(28)29/h8-9,16-18,22H,10-15H2,1-7H3/t17-,18+/m0/s1.

What are the key properties of tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane?

tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane has a molecular weight of 575.74 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 69356430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).