About propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 87601564) has the molecular formula C28H30N6O4
and a molecular weight of 514.59 g/mol. Its IUPAC name is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
Molecular Properties
| Compound Name | propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate |
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| PubChem CID | 87601564 |
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| Molecular Formula | C28H30N6O4 |
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| Molecular Weight | 514.59 g/mol |
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| Exact Mass | 514.23 |
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| IUPAC Name | propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate |
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| SMILES | Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC(C)C)c2)nc1-c1ccc(C(=O)NCC#N)cc1 |
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| InChI | InChI=1S/C28H30N6O4/c1-18(2)38-27(36)23-16-22(8-9-24(23)34-12-14-37-15-13-34)32-28-31-17-19(3)25(33-28)20-4-6-21(7-5-20)26(35)30-11-10-29/h4-9,16-18H,11-15H2,1-3H3,(H,30,35)(H,31,32,33) |
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| InChIKey | YVXNJMXFHZNOMU-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 129.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.59 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 87601564) is propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC(C)C)c2)nc1-c1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is YVXNJMXFHZNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18(2)38-27(36)23-16-22(8-9-24(23)34-12-14-37-15-13-34)32-28-31-17-19(3)25(33-28)20-4-6-21(7-5-20)26(35)30-11-10-29/h4-9,16-18H,11-15H2,1-3H3,(H,30,35)(H,31,32,33).
What are the key properties of propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 514.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 87601564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).