2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone

C33H43F2N7O4 — CID 162544123

About 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone

2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone (PubChem CID 162544123) has the molecular formula C33H43F2N7O4 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
• PubChem CID: 162544123
• Molecular Formula: C33H43F2N7O4
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
• SMILES: O=C(CC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1)N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C33H43F2N7O4/c34-31(35)32-36-26-3-1-2-4-27(26)42(32)28-22-29(38-33(37-28)41-15-19-45-20-16-41)46-25-7-5-23(6-8-25)21-30(43)40-11-9-24(10-12-40)39-13-17-44-18-14-39/h1-4,22-25,31H,5-21H2
• InChIKey: GBBNCUMYNBZTIF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 98.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone (CID 162544123) is 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone is O=C(CC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1)N1CCC(N2CCOCC2)CC1.

What is the InChIKey of 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?

The InChIKey is GBBNCUMYNBZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N7O4/c34-31(35)32-36-26-3-1-2-4-27(26)42(32)28-22-29(38-33(37-28)41-15-19-45-20-16-41)46-25-7-5-23(6-8-25)21-30(43)40-11-9-24(10-12-40)39-13-17-44-18-14-39/h1-4,22-25,31H,5-21H2.

What are the key properties of 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?

2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 639.75 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 162544123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).