About tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 169073893) has the molecular formula C26H26FN7O3S
and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate |
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| PubChem CID | 169073893 |
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| Molecular Formula | C26H26FN7O3S |
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| Molecular Weight | 535.61 g/mol |
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| Exact Mass | 535.18 |
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| IUPAC Name | tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1 |
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| InChI | InChI=1S/C26H26FN7O3S/c1-26(2,3)37-25(36)34-10-8-33(9-11-34)23(35)17-5-7-21(28-13-17)31-24-29-14-18(27)22(32-24)16-4-6-19-20(12-16)38-15-30-19/h4-7,12-15H,8-11H2,1-3H3,(H,28,29,31,32) |
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| InChIKey | GTVWYIASBVPCEA-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 113.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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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 | 535.61 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 169073893) is tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is GTVWYIASBVPCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-26(2,3)37-25(36)34-10-8-33(9-11-34)23(35)17-5-7-21(28-13-17)31-24-29-14-18(27)22(32-24)16-4-6-19-20(12-16)38-15-30-19/h4-7,12-15H,8-11H2,1-3H3,(H,28,29,31,32).
What are the key properties of tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).