About (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
(2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 73388893) has the molecular formula C27H28FN5O2S
and a molecular weight of 505.62 g/mol. Its IUPAC name is (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
Molecular Properties
| Compound Name | (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide |
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| PubChem CID | 73388893 |
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| Molecular Formula | C27H28FN5O2S |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.19 |
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| IUPAC Name | (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide |
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| SMILES | COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5ccc(F)cc5)sc34)C[C@H]2C)c1 |
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| InChI | InChI=1S/C27H28FN5O2S/c1-17-15-32(11-12-33(17)27(34)31-18(2)20-5-4-6-22(13-20)35-3)26-25-23(29-16-30-26)14-24(36-25)19-7-9-21(28)10-8-19/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,31,34)/t17-,18+/m1/s1 |
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| InChIKey | IUCXYMVKFYXONK-MSOLQXFVSA-N |
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| XLogP | 5.49 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.62 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 73388893) is (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5ccc(F)cc5)sc34)C[C@H]2C)c1.
What is the InChIKey of (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is IUCXYMVKFYXONK-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c1-17-15-32(11-12-33(17)27(34)31-18(2)20-5-4-6-22(13-20)35-3)26-25-23(29-16-30-26)14-24(36-25)19-7-9-21(28)10-8-19/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,31,34)/t17-,18+/m1/s1.
What are the key properties of (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 73388893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).