1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

C26H31F2N9O2 — CID 71253493

About 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71253493) has the molecular formula C26H31F2N9O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 71253493
• Molecular Formula: C26H31F2N9O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CC2(C1)CN(c1nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n1)C2
• InChI: InChI=1S/C26H31F2N9O2/c1-33(2)9-5-8-20(38)35-14-26(15-35)16-36(17-26)24-30-23(34-10-12-39-13-11-34)31-25(32-24)37-19-7-4-3-6-18(19)29-22(37)21(27)28/h3-8,21H,9-17H2,1-2H3
• InChIKey: BLEQDYDNIVRHMS-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 95.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (CID 71253493) is 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)N1CC2(C1)CN(c1nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n1)C2.

What is the InChIKey of 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is BLEQDYDNIVRHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9O2/c1-33(2)9-5-8-20(38)35-14-26(15-35)16-36(17-26)24-30-23(34-10-12-39-13-11-34)31-25(32-24)37-19-7-4-3-6-18(19)29-22(37)21(27)28/h3-8,21H,9-17H2,1-2H3.

What are the key properties of 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 539.59 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71253493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).