About [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 169073912) has the molecular formula C27H31FN8OS
and a molecular weight of 534.67 g/mol. Its IUPAC name is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone |
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| PubChem CID | 169073912 |
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| Molecular Formula | C27H31FN8OS |
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| Molecular Weight | 534.67 g/mol |
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| Exact Mass | 534.23 |
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| IUPAC Name | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone |
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| SMILES | CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1 |
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| InChI | InChI=1S/C27H31FN8OS/c1-4-34-11-13-36(14-12-34)25(37)19-8-10-23(29-16-19)32-26-30-17-20(28)24(33-26)18-7-9-21-22(15-18)38-27(31-21)35(5-2)6-3/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,29,30,32,33) |
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| InChIKey | NVJVPUYRSSDOPO-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 90.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.67 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| 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]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 169073912) is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NVJVPUYRSSDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8OS/c1-4-34-11-13-36(14-12-34)25(37)19-8-10-23(29-16-19)32-26-30-17-20(28)24(33-26)18-7-9-21-22(15-18)38-27(31-21)35(5-2)6-3/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,29,30,32,33).
What are the key properties of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 534.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 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]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 169073912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).