About (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
(2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 67119471) has the molecular formula C25H28F2N8O3
and a molecular weight of 526.55 g/mol. Its IUPAC name is (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
Molecular Properties
| Compound Name | (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one |
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| PubChem CID | 67119471 |
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| Molecular Formula | C25H28F2N8O3 |
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| Molecular Weight | 526.55 g/mol |
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| Exact Mass | 526.23 |
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| IUPAC Name | (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one |
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| SMILES | C[C@@H](O)C(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1 |
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| InChI | InChI=1S/C25H28F2N8O3/c1-14(36)24(37)33-7-5-15(6-8-33)35-13-28-20-19(31-25(32-23(20)35)34-9-11-38-12-10-34)16-3-2-4-17-18(16)30-22(29-17)21(26)27/h2-4,13-15,21,36H,5-12H2,1H3,(H,29,30)/t14-/m1/s1 |
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| InChIKey | DTZSDDMVDNFOQM-CQSZACIVSA-N |
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| XLogP | 2.69 |
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| TPSA | 125.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.55 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 67119471) is (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-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)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is DTZSDDMVDNFOQM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c1-14(36)24(37)33-7-5-15(6-8-33)35-13-28-20-19(31-25(32-23(20)35)34-9-11-38-12-10-34)16-3-2-4-17-18(16)30-22(29-17)21(26)27/h2-4,13-15,21,36H,5-12H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-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 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67119471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).