(2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine

C28H34F2N8O2 — CID 140863791

About (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine (PubChem CID 140863791) has the molecular formula C28H34F2N8O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine
• PubChem CID: 140863791
• Molecular Formula: C28H34F2N8O2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.28
• IUPAC Name: (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine
• SMILES: C[C@@H]1CN(C2CN(Cc3cc4nc(-n5c(C(F)F)nc6ccccc65)cc(N5CCOCC5)n4n3)C2)C[C@H](C)O1
• InChI: InChI=1S/C28H34F2N8O2/c1-18-13-36(14-19(2)40-18)21-16-34(17-21)15-20-11-25-32-24(12-26(38(25)33-20)35-7-9-39-10-8-35)37-23-6-4-3-5-22(23)31-28(37)27(29)30/h3-6,11-12,18-19,21,27H,7-10,13-17H2,1-2H3/t18-,19+
• InChIKey: RFOKAEXRLTUCEU-KDURUIRLSA-N
• XLogP: 3.14
• TPSA: 76.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine?

The IUPAC name of (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine (CID 140863791) is (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine?

The canonical SMILES for (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(C2CN(Cc3cc4nc(-n5c(C(F)F)nc6ccccc65)cc(N5CCOCC5)n4n3)C2)C[C@H](C)O1.

What is the InChIKey of (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine?

The InChIKey is RFOKAEXRLTUCEU-KDURUIRLSA-N. The full InChI is InChI=1S/C28H34F2N8O2/c1-18-13-36(14-19(2)40-18)21-16-34(17-21)15-20-11-25-32-24(12-26(38(25)33-20)35-7-9-39-10-8-35)37-23-6-4-3-5-22(23)31-28(37)27(29)30/h3-6,11-12,18-19,21,27H,7-10,13-17H2,1-2H3/t18-,19+.

What are the key properties of (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine?

(2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine has a molecular weight of 552.63 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 140863791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).