About 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate
2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate (PubChem CID 90656054) has the molecular formula C35H39N7O3
and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate.
Molecular Properties
| Compound Name | 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate |
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| PubChem CID | 90656054 |
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| Molecular Formula | C35H39N7O3 |
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| Molecular Weight | 605.74 g/mol |
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| Exact Mass | 605.31 |
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| IUPAC Name | 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate |
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| SMILES | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)OCCN(C)C)cc2)c2ncn(C)c2n1 |
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| InChI | InChI=1S/C35H39N7O3/c1-22-27(9-8-10-28(22)38-33(43)23-11-15-25(16-12-23)35(2,3)4)30-39-31(29-32(40-30)42(7)21-36-29)37-26-17-13-24(14-18-26)34(44)45-20-19-41(5)6/h8-18,21H,19-20H2,1-7H3,(H,38,43)(H,37,39,40) |
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| InChIKey | FHRINEAWKZNNEZ-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 114.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.74 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate (CID 90656054) is 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)OCCN(C)C)cc2)c2ncn(C)c2n1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate?
The InChIKey is FHRINEAWKZNNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3/c1-22-27(9-8-10-28(22)38-33(43)23-11-15-25(16-12-23)35(2,3)4)30-39-31(29-32(40-30)42(7)21-36-29)37-26-17-13-24(14-18-26)34(44)45-20-19-41(5)6/h8-18,21H,19-20H2,1-7H3,(H,38,43)(H,37,39,40).
What are the key properties of 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate?
2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate has a molecular weight of 605.74 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate is sourced from PubChem (CID 90656054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).