4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine

C28H38F3N7O2 — CID 88569335

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 88569335) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 88569335
• Molecular Formula: C28H38F3N7O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.30
• IUPAC Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
• SMILES: COCCN(CCF)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C28H38F3N7O2/c1-39-15-12-36(11-10-29)21-8-6-20(7-9-21)19-32-28-34-24(37-13-16-40-17-14-37)18-25(35-28)38-23-5-3-2-4-22(23)33-27(38)26(30)31/h2-5,18,20-21,26H,6-17,19H2,1H3,(H,32,34,35)
• InChIKey: DLSQSFNUHACZIE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine (CID 88569335) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine is COCCN(CCF)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is DLSQSFNUHACZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O2/c1-39-15-12-36(11-10-29)21-8-6-20(7-9-21)19-32-28-34-24(37-13-16-40-17-14-37)18-25(35-28)38-23-5-3-2-4-22(23)33-27(38)26(30)31/h2-5,18,20-21,26H,6-17,19H2,1H3,(H,32,34,35).

What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 561.65 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 88569335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).