About [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67119481) has the molecular formula C28H34F2N10O2
and a molecular weight of 580.64 g/mol. Its IUPAC name is [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 67119481 |
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| Molecular Formula | C28H34F2N10O2 |
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| Molecular Weight | 580.64 g/mol |
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| Exact Mass | 580.28 |
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| IUPAC Name | [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc6[nH]c(C(F)F)nc56)nc(N5CCOCC5)nc43)CC2)CC1 |
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| InChI | InChI=1S/C28H34F2N10O2/c1-36-9-11-39(12-10-36)28(41)38-7-5-18(6-8-38)40-17-31-23-22(34-27(35-26(23)40)37-13-15-42-16-14-37)19-3-2-4-20-21(19)33-25(32-20)24(29)30/h2-4,17-18,24H,5-16H2,1H3,(H,32,33) |
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| InChIKey | RFNNZNFPIXHFJL-UHFFFAOYSA-N |
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| XLogP | 3.15 |
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| TPSA | 111.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.64 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 67119481) is [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc6[nH]c(C(F)F)nc56)nc(N5CCOCC5)nc43)CC2)CC1.
What is the InChIKey of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RFNNZNFPIXHFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-36-9-11-39(12-10-36)28(41)38-7-5-18(6-8-38)40-17-31-23-22(34-27(35-26(23)40)37-13-15-42-16-14-37)19-3-2-4-20-21(19)33-25(32-20)24(29)30/h2-4,17-18,24H,5-16H2,1H3,(H,32,33).
What are the key properties of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 580.64 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67119481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).