About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 156906395) has the molecular formula C34H37FN6O3
and a molecular weight of 596.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide |
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| PubChem CID | 156906395 |
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| Molecular Formula | C34H37FN6O3 |
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| Molecular Weight | 596.71 g/mol |
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| Exact Mass | 596.29 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide |
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| SMILES | CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 |
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| InChI | InChI=1S/C34H37FN6O3/c1-34(2,3)26-9-11-28(12-10-26)41(32(43)29-14-17-38-33(39-29)40-18-20-44-21-19-40)30(25-7-5-15-36-23-25)31(42)37-16-13-24-6-4-8-27(35)22-24/h4-12,14-15,17,22-23,30H,13,16,18-21H2,1-3H3,(H,37,42) |
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| InChIKey | BIQUARQGVZIPPZ-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 100.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 596.71 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 156906395) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is BIQUARQGVZIPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-34(2,3)26-9-11-28(12-10-26)41(32(43)29-14-17-38-33(39-29)40-18-20-44-21-19-40)30(25-7-5-15-36-23-25)31(42)37-16-13-24-6-4-8-27(35)22-24/h4-12,14-15,17,22-23,30H,13,16,18-21H2,1-3H3,(H,37,42).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 156906395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).