(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H28F2N8O3 — CID 51347727

About (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 51347727) has the molecular formula C25H28F2N8O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 51347727
• Molecular Formula: C25H28F2N8O3
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@@H](O)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
• InChI: InChI=1S/C25H28F2N8O3/c1-15(36)24(37)32-8-6-16(7-9-32)34-14-28-19-21(34)30-25(33-10-12-38-13-11-33)31-22(19)35-18-5-3-2-4-17(18)29-23(35)20(26)27/h2-5,14-16,20,36H,6-13H2,1H3/t15-/m1/s1
• InChIKey: OKQLNRGMYLRRDJ-OAHLLOKOSA-N
• XLogP: 2.48
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 51347727) is (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.

What is the InChIKey of (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is OKQLNRGMYLRRDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c1-15(36)24(37)32-8-6-16(7-9-32)34-14-28-19-21(34)30-25(33-10-12-38-13-11-33)31-22(19)35-18-5-3-2-4-17(18)29-23(35)20(26)27/h2-5,14-16,20,36H,6-13H2,1H3/t15-/m1/s1.

What are the key properties of (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 526.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 51347727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).