About [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 169073897) has the molecular formula C25H27FN8OS
and a molecular weight of 506.61 g/mol. Its IUPAC name is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
Molecular Properties
| Compound Name | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone |
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| PubChem CID | 169073897 |
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| Molecular Formula | C25H27FN8OS |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone |
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| SMILES | CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1 |
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| InChI | InChI=1S/C25H27FN8OS/c1-3-33(4-2)25-30-19-7-5-16(13-20(19)36-25)22-18(26)15-29-24(32-22)31-21-8-6-17(14-28-21)23(35)34-11-9-27-10-12-34/h5-8,13-15,27H,3-4,9-12H2,1-2H3,(H,28,29,31,32) |
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| InChIKey | QULVCQWDONFUCP-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 99.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 169073897) is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.
What is the InChIKey of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is QULVCQWDONFUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8OS/c1-3-33(4-2)25-30-19-7-5-16(13-20(19)36-25)22-18(26)15-29-24(32-22)31-21-8-6-17(14-28-21)23(35)34-11-9-27-10-12-34/h5-8,13-15,27H,3-4,9-12H2,1-2H3,(H,28,29,31,32).
What are the key properties of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 506.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 169073897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).