About 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 170178175) has the molecular formula C29H36N6O3S
and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 170178175 |
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| Molecular Formula | C29H36N6O3S |
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| Molecular Weight | 548.71 g/mol |
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| Exact Mass | 548.26 |
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| IUPAC Name | 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | COc1cc(-c2cncc(-c3cc(NC(=O)CC4(N)CCC4)cs3)n2)ccc1C(=O)N(C)C1CCN(C)CC1 |
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| InChI | InChI=1S/C29H36N6O3S/c1-34-11-7-21(8-12-34)35(2)28(37)22-6-5-19(13-25(22)38-3)23-16-31-17-24(33-23)26-14-20(18-39-26)32-27(36)15-29(30)9-4-10-29/h5-6,13-14,16-18,21H,4,7-12,15,30H2,1-3H3,(H,32,36) |
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| InChIKey | NGPUZXPBHDXEKC-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 113.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.71 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 170178175) is 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(-c2cncc(-c3cc(NC(=O)CC4(N)CCC4)cs3)n2)ccc1C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is NGPUZXPBHDXEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-34-11-7-21(8-12-34)35(2)28(37)22-6-5-19(13-25(22)38-3)23-16-31-17-24(33-23)26-14-20(18-39-26)32-27(36)15-29(30)9-4-10-29/h5-6,13-14,16-18,21H,4,7-12,15,30H2,1-3H3,(H,32,36).
What are the key properties of 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 548.71 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 170178175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).