About 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 68739616) has the molecular formula C24H27F2N5O3S
and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide.
Molecular Properties
| Compound Name | 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide |
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| PubChem CID | 68739616 |
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| Molecular Formula | C24H27F2N5O3S |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.18 |
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| IUPAC Name | 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide |
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| SMILES | CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CN4CCOCC4CF)n3)s2)c(F)c1 |
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| InChI | InChI=1S/C24H27F2N5O3S/c1-14(32)8-15-2-3-17(19(26)9-15)20-10-18(23(27)33)24(35-20)30-21-4-5-28-22(29-21)12-31-6-7-34-13-16(31)11-25/h2-5,9-10,14,16,32H,6-8,11-13H2,1H3,(H2,27,33)(H,28,29,30) |
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| InChIKey | ZGXMBFYPPQLBER-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.58 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 68739616) is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide is CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CN4CCOCC4CF)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The InChIKey is ZGXMBFYPPQLBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-14(32)8-15-2-3-17(19(26)9-15)20-10-18(23(27)33)24(35-20)30-21-4-5-28-22(29-21)12-31-6-7-34-13-16(31)11-25/h2-5,9-10,14,16,32H,6-8,11-13H2,1H3,(H2,27,33)(H,28,29,30).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).