About [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 51347726) has the molecular formula C29H36F2N10O3
and a molecular weight of 610.67 g/mol. Its IUPAC name is [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 51347726 |
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| Molecular Formula | C29H36F2N10O3 |
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| Molecular Weight | 610.67 g/mol |
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| Exact Mass | 610.29 |
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| IUPAC Name | [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc2c1ncn2C1CCN(C(=O)N2CCN(C)CC2)CC1 |
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| InChI | InChI=1S/C29H36F2N10O3/c1-36-10-12-39(13-11-36)29(42)38-8-6-19(7-9-38)40-18-32-23-25(40)34-28(37-14-16-44-17-15-37)35-26(23)41-20-4-3-5-21(43-2)22(20)33-27(41)24(30)31/h3-5,18-19,24H,6-17H2,1-2H3 |
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| InChIKey | FKIMSTSUVFFUMB-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 109.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.67 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-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)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 51347726) is [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-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)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc2c1ncn2C1CCN(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FKIMSTSUVFFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N10O3/c1-36-10-12-39(13-11-36)29(42)38-8-6-19(7-9-38)40-18-32-23-25(40)34-28(37-14-16-44-17-15-37)35-26(23)41-20-4-3-5-21(43-2)22(20)33-27(41)24(30)31/h3-5,18-19,24H,6-17H2,1-2H3.
What are the key properties of [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 610.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 51347726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).