About N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 123280220) has the molecular formula C33H33N7O4
and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
Molecular Properties
| Compound Name | N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide |
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| PubChem CID | 123280220 |
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| Molecular Formula | C33H33N7O4 |
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| Molecular Weight | 591.67 g/mol |
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| Exact Mass | 591.26 |
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| IUPAC Name | N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide |
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| SMILES | COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)C=CCN(C)C1CC1 |
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| InChI | InChI=1S/C33H33N7O4/c1-37(22-11-12-22)19-7-10-29(41)38(2)27-20-24(15-18-28(27)43-3)40-32-30(31(34)35-21-36-32)39(33(40)42)23-13-16-26(17-14-23)44-25-8-5-4-6-9-25/h4-10,13-18,20-22H,11-12,19H2,1-3H3,(H2,34,35,36) |
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| InChIKey | WIPARMJCNOFYEK-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 120.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 591.67 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 123280220) is N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)C=CCN(C)C1CC1.
What is the InChIKey of N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is WIPARMJCNOFYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-37(22-11-12-22)19-7-10-29(41)38(2)27-20-24(15-18-28(27)43-3)40-32-30(31(34)35-21-36-32)39(33(40)42)23-13-16-26(17-14-23)44-25-8-5-4-6-9-25/h4-10,13-18,20-22H,11-12,19H2,1-3H3,(H2,34,35,36).
What are the key properties of N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 591.67 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 123280220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).