About 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide (PubChem CID 24878620) has the molecular formula C34H35N5O2S
and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide |
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| PubChem CID | 24878620 |
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| Molecular Formula | C34H35N5O2S |
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| Molecular Weight | 577.75 g/mol |
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| Exact Mass | 577.25 |
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| IUPAC Name | 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide |
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| SMILES | Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)c3)cc12 |
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| InChI | InChI=1S/C34H35N5O2S/c1-23-29-22-25(8-13-31(29)42-32(23)30-14-15-36-34(35)38-30)20-24-6-5-7-26(21-24)33(40)37-27-9-11-28(12-10-27)41-19-18-39-16-3-2-4-17-39/h5-15,21-22H,2-4,16-20H2,1H3,(H,37,40)(H2,35,36,38) |
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| InChIKey | FPJKQPLPGORPTI-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.75 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide (CID 24878620) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide?
The InChIKey is FPJKQPLPGORPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2S/c1-23-29-22-25(8-13-31(29)42-32(23)30-14-15-36-34(35)38-30)20-24-6-5-7-26(21-24)33(40)37-27-9-11-28(12-10-27)41-19-18-39-16-3-2-4-17-39/h5-15,21-22H,2-4,16-20H2,1H3,(H,37,40)(H2,35,36,38).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide has a molecular weight of 577.75 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 24878620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).