About [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 59605287) has the molecular formula C29H32N10O2
and a molecular weight of 552.64 g/mol. Its IUPAC name is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone |
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| PubChem CID | 59605287 |
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| Molecular Formula | C29H32N10O2 |
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| Molecular Weight | 552.64 g/mol |
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| Exact Mass | 552.27 |
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| IUPAC Name | [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone |
|---|
| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(c4cccnc4)CC3)n(C)c2n1 |
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| InChI | InChI=1S/C29H32N10O2/c1-3-23-31-21-8-4-5-9-22(21)39(23)29-33-25-24(26(34-29)37-15-17-41-18-16-37)32-27(35(25)2)28(40)38-13-11-36(12-14-38)20-7-6-10-30-19-20/h4-10,19H,3,11-18H2,1-2H3 |
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| InChIKey | JQMCGIHOUQCACQ-UHFFFAOYSA-N |
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| XLogP | 2.46 |
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| TPSA | 110.33 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (CID 59605287) is [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(c4cccnc4)CC3)n(C)c2n1.
What is the InChIKey of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is JQMCGIHOUQCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O2/c1-3-23-31-21-8-4-5-9-22(21)39(23)29-33-25-24(26(34-29)37-15-17-41-18-16-37)32-27(35(25)2)28(40)38-13-11-36(12-14-38)20-7-6-10-30-19-20/h4-10,19H,3,11-18H2,1-2H3.
What are the key properties of [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 552.64 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59605287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).