2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide

C28H37F2N7O3 — CID 70863732

About 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide

2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide (PubChem CID 70863732) has the molecular formula C28H37F2N7O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide
• PubChem CID: 70863732
• Molecular Formula: C28H37F2N7O3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.29
• IUPAC Name: 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide
• SMILES: CCN(CC)CC(=O)NC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C28H37F2N7O3/c1-3-35(4-2)18-24(38)31-19-9-11-20(12-10-19)40-25-17-23(33-28(34-25)36-13-15-39-16-14-36)37-22-8-6-5-7-21(22)32-27(37)26(29)30/h5-8,17,19-20,26H,3-4,9-16,18H2,1-2H3,(H,31,38)
• InChIKey: IKQHBQVCGBMAGJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide (CID 70863732) is 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide.

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

The canonical SMILES for 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide is CCN(CC)CC(=O)NC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1.

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

The InChIKey is IKQHBQVCGBMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O3/c1-3-35(4-2)18-24(38)31-19-9-11-20(12-10-19)40-25-17-23(33-28(34-25)36-13-15-39-16-14-36)37-22-8-6-5-7-21(22)32-27(37)26(29)30/h5-8,17,19-20,26H,3-4,9-16,18H2,1-2H3,(H,31,38).

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

2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide has a molecular weight of 557.65 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide is sourced from PubChem (CID 70863732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).