About [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol
[3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol (PubChem CID 59272451) has the molecular formula C25H23F2N7OS
and a molecular weight of 507.57 g/mol. Its IUPAC name is [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol.
Molecular Properties
| Compound Name | [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol |
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| PubChem CID | 59272451 |
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| Molecular Formula | C25H23F2N7OS |
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| Molecular Weight | 507.57 g/mol |
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| Exact Mass | 507.17 |
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| IUPAC Name | [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol |
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| SMILES | CC(N)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4nncc4CO)ncc3F)sc12 |
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| InChI | InChI=1S/C25H23F2N7OS/c1-14(28)18-6-5-16(26)10-20(18)19-4-2-3-15-9-22(36-24(15)19)23-21(27)12-30-25(32-23)29-7-8-34-17(13-35)11-31-33-34/h2-6,9-12,14,35H,7-8,13,28H2,1H3,(H,29,30,32) |
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| InChIKey | NPYXDOQCKITILA-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 114.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 507.57 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol?
The IUPAC name of [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol (CID 59272451) is [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol.
What is the SMILES notation for [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol?
The canonical SMILES for [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol is CC(N)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4nncc4CO)ncc3F)sc12.
What is the InChIKey of [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol?
The InChIKey is NPYXDOQCKITILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c1-14(28)18-6-5-16(26)10-20(18)19-4-2-3-15-9-22(36-24(15)19)23-21(27)12-30-25(32-23)29-7-8-34-17(13-35)11-31-33-34/h2-6,9-12,14,35H,7-8,13,28H2,1H3,(H,29,30,32).
What are the key properties of [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol?
[3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol has a molecular weight of 507.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[4-[7-[2-(1-aminoethyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]triazol-4-yl]methanol is sourced from PubChem (CID 59272451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).