1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one

C31H43F2N7O2 — CID 162041534

About 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one

1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one (PubChem CID 162041534) has the molecular formula C31H43F2N7O2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one
• PubChem CID: 162041534
• Molecular Formula: C31H43F2N7O2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one
• SMILES: CC(C)CN(c1cc(-n2c(C(F)F)nc3ccccc32)nc(N2CCOCC2)n1)C1CCC(CC(=O)CN(C)C)CC1
• InChI: InChI=1S/C31H43F2N7O2/c1-21(2)19-39(23-11-9-22(10-12-23)17-24(41)20-37(3)4)27-18-28(36-31(35-27)38-13-15-42-16-14-38)40-26-8-6-5-7-25(26)34-30(40)29(32)33/h5-8,18,21-23,29H,9-17,19-20H2,1-4H3
• InChIKey: YXINULWQYXNJDI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one?

The IUPAC name of 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one (CID 162041534) is 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one.

What is the SMILES notation for 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one?

The canonical SMILES for 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one is CC(C)CN(c1cc(-n2c(C(F)F)nc3ccccc32)nc(N2CCOCC2)n1)C1CCC(CC(=O)CN(C)C)CC1.

What is the InChIKey of 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one?

The InChIKey is YXINULWQYXNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N7O2/c1-21(2)19-39(23-11-9-22(10-12-23)17-24(41)20-37(3)4)27-18-28(36-31(35-27)38-13-15-42-16-14-38)40-26-8-6-5-7-25(26)34-30(40)29(32)33/h5-8,18,21-23,29H,9-17,19-20H2,1-4H3.

What are the key properties of 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one?

1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one has a molecular weight of 583.73 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one is sourced from PubChem (CID 162041534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).