1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine

C27H27F2N5O2 — CID 142418595

About 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine

1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine (PubChem CID 142418595) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine.

Molecular Properties

• Compound Name: 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine
• PubChem CID: 142418595
• Molecular Formula: C27H27F2N5O2
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine
• SMILES: CCc1cnc(N2CCC(COc3c(F)cc(-c4nc5cc(/C=N/C)ccc5o4)cc3F)CC2)nc1
• InChI: InChI=1S/C27H27F2N5O2/c1-3-17-14-31-27(32-15-17)34-8-6-18(7-9-34)16-35-25-21(28)11-20(12-22(25)29)26-33-23-10-19(13-30-2)4-5-24(23)36-26/h4-5,10-15,18H,3,6-9,16H2,1-2H3/b30-13+
• InChIKey: FNMOIEIRDNMYGO-VVEOGCPPSA-N
• XLogP: 5.47
• TPSA: 76.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine?

The IUPAC name of 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine (CID 142418595) is 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine.

What is the SMILES notation for 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine?

The canonical SMILES for 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine is CCc1cnc(N2CCC(COc3c(F)cc(-c4nc5cc(/C=N/C)ccc5o4)cc3F)CC2)nc1.

What is the InChIKey of 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine?

The InChIKey is FNMOIEIRDNMYGO-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-3-17-14-31-27(32-15-17)34-8-6-18(7-9-34)16-35-25-21(28)11-20(12-22(25)29)26-33-23-10-19(13-30-2)4-5-24(23)36-26/h4-5,10-15,18H,3,6-9,16H2,1-2H3/b30-13+.

What are the key properties of 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine?

1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine has a molecular weight of 491.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine is sourced from PubChem (CID 142418595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).