1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone

C22H26F2N8O2 — CID 162544074

About 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone

1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone (PubChem CID 162544074) has the molecular formula C22H26F2N8O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 162544074
• Molecular Formula: C22H26F2N8O2
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
• SMILES: CNCC(=O)N1CC(Nc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)C1
• InChI: InChI=1S/C22H26F2N8O2/c1-25-11-19(33)31-12-14(13-31)26-22-28-17(30-6-8-34-9-7-30)10-18(29-22)32-16-5-3-2-4-15(16)27-21(32)20(23)24/h2-5,10,14,20,25H,6-9,11-13H2,1H3,(H,26,28,29)
• InChIKey: PMHLIPFMCSVLON-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone (CID 162544074) is 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone.

What is the SMILES notation for 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone?

The canonical SMILES for 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC(Nc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)C1.

What is the InChIKey of 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone?

The InChIKey is PMHLIPFMCSVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N8O2/c1-25-11-19(33)31-12-14(13-31)26-22-28-17(30-6-8-34-9-7-30)10-18(29-22)32-16-5-3-2-4-15(16)27-21(32)20(23)24/h2-5,10,14,20,25H,6-9,11-13H2,1H3,(H,26,28,29).

What are the key properties of 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone?

1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 472.50 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 162544074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).