About 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 58377206) has the molecular formula C27H27F2N5O2S
and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine |
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| PubChem CID | 58377206 |
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| Molecular Formula | C27H27F2N5O2S |
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| Molecular Weight | 523.61 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine |
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| SMILES | COc1cccc(-c2nc(CF)sc2-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)c1 |
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| InChI | InChI=1S/C27H27F2N5O2S/c1-35-20-6-4-5-18(15-20)25-26(37-24(17-28)33-25)22-9-10-30-27(32-22)31-19-7-8-23(21(29)16-19)36-14-13-34-11-2-3-12-34/h4-10,15-16H,2-3,11-14,17H2,1H3,(H,30,31,32) |
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| InChIKey | LOJXWVBMXCEORS-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 72.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.61 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 58377206) is 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is COc1cccc(-c2nc(CF)sc2-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)c1.
What is the InChIKey of 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is LOJXWVBMXCEORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2S/c1-35-20-6-4-5-18(15-20)25-26(37-24(17-28)33-25)22-9-10-30-27(32-22)31-19-7-8-23(21(29)16-19)36-14-13-34-11-2-3-12-34/h4-10,15-16H,2-3,11-14,17H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 523.61 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(fluoromethyl)-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58377206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).