About 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 59777102) has the molecular formula C28H26F3N5O3S
and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 59777102 |
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| Molecular Formula | C28H26F3N5O3S |
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| Molecular Weight | 569.61 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| SMILES | O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1 |
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| InChI | InChI=1S/C28H26F3N5O3S/c29-28(30,31)39-22-6-2-3-19(16-22)17-33-26(37)25-8-7-24(40-25)23-9-10-32-27(35-23)34-21-5-1-4-20(15-21)18-36-11-13-38-14-12-36/h1-10,15-16H,11-14,17-18H2,(H,33,37)(H,32,34,35) |
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| InChIKey | QUBSSFGTUCIXSA-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.61 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 59777102) is 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1.
What is the InChIKey of 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is QUBSSFGTUCIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c29-28(30,31)39-22-6-2-3-19(16-22)17-33-26(37)25-8-7-24(40-25)23-9-10-32-27(35-23)34-21-5-1-4-20(15-21)18-36-11-13-38-14-12-36/h1-10,15-16H,11-14,17-18H2,(H,33,37)(H,32,34,35).
What are the key properties of 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).