About oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 25215249) has the molecular formula C30H32N6O5
and a molecular weight of 556.62 g/mol. Its IUPAC name is oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
Molecular Properties
| Compound Name | oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate |
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| PubChem CID | 25215249 |
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| Molecular Formula | C30H32N6O5 |
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| Molecular Weight | 556.62 g/mol |
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| Exact Mass | 556.24 |
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| IUPAC Name | oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate |
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| SMILES | Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC3CCOCC3)c2)nc1-c1ccc(C(=O)N(C)C#N)cc1 |
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| InChI | InChI=1S/C30H32N6O5/c1-20-18-32-30(34-27(20)21-3-5-22(6-4-21)28(37)35(2)19-31)33-23-7-8-26(36-11-15-40-16-12-36)25(17-23)29(38)41-24-9-13-39-14-10-24/h3-8,17-18,24H,9-16H2,1-2H3,(H,32,33,34) |
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| InChIKey | UERMQPWCROGACM-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 129.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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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 | 556.62 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 25215249) is oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC3CCOCC3)c2)nc1-c1ccc(C(=O)N(C)C#N)cc1.
What is the InChIKey of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is UERMQPWCROGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20-18-32-30(34-27(20)21-3-5-22(6-4-21)28(37)35(2)19-31)33-23-7-8-26(36-11-15-40-16-12-36)25(17-23)29(38)41-24-9-13-39-14-10-24/h3-8,17-18,24H,9-16H2,1-2H3,(H,32,33,34).
What are the key properties of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 556.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 25215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).