About (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide
(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide (PubChem CID 144769563) has the molecular formula C30H28N8O3
and a molecular weight of 548.61 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide |
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| PubChem CID | 144769563 |
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| Molecular Formula | C30H28N8O3 |
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| Molecular Weight | 548.61 g/mol |
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| Exact Mass | 548.23 |
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| IUPAC Name | (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide |
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| SMILES | CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1)C1CC1 |
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| InChI | InChI=1S/C30H28N8O3/c1-36(21-12-13-21)16-6-11-26(39)35-20-7-5-8-22(17-20)37-29-27(28(31)33-19-34-29)38(30(37)40)25-15-14-24(18-32-25)41-23-9-3-2-4-10-23/h2-11,14-15,17-19,21H,12-13,16H2,1H3,(H,35,39)(H2,31,33,34)/b11-6+ |
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| InChIKey | BZFIBFBMAQHDBC-IZZDOVSWSA-N |
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| XLogP | 3.93 |
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| TPSA | 133.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.61 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide (CID 144769563) is (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1)C1CC1.
What is the InChIKey of (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide?
The InChIKey is BZFIBFBMAQHDBC-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-36(21-12-13-21)16-6-11-26(39)35-20-7-5-8-22(17-20)37-29-27(28(31)33-19-34-29)38(30(37)40)25-15-14-24(18-32-25)41-23-9-3-2-4-10-23/h2-11,14-15,17-19,21H,12-13,16H2,1H3,(H,35,39)(H2,31,33,34)/b11-6+.
What are the key properties of (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide?
(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide has a molecular weight of 548.61 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 144769563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).