6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine

C27H34F3N7O — CID 75238511

About 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 75238511) has the molecular formula C27H34F3N7O and a molecular weight of 529.61 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
• PubChem CID: 75238511
• Molecular Formula: C27H34F3N7O
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.28
• IUPAC Name: 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
• SMILES: FC1CCN(C2CCC(CNc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)CC2)C1
• InChI: InChI=1S/C27H34F3N7O/c28-19-9-10-36(17-19)20-7-5-18(6-8-20)16-31-23-15-24(34-27(33-23)35-11-13-38-14-12-35)37-22-4-2-1-3-21(22)32-26(37)25(29)30/h1-4,15,18-20,25H,5-14,16-17H2,(H,31,33,34)
• InChIKey: AXVMVZFXPFTJTI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine?

The IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 75238511) is 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine?

The canonical SMILES for 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine is FC1CCN(C2CCC(CNc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)CC2)C1.

What is the InChIKey of 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine?

The InChIKey is AXVMVZFXPFTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O/c28-19-9-10-36(17-19)20-7-5-18(6-8-20)16-31-23-15-24(34-27(33-23)35-11-13-38-14-12-35)37-22-4-2-1-3-21(22)32-26(37)25(29)30/h1-4,15,18-20,25H,5-14,16-17H2,(H,31,33,34).

What are the key properties of 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine?

6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 529.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 75238511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).