About [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (PubChem CID 25261050) has the molecular formula C30H31N7O2S
and a molecular weight of 553.69 g/mol. Its IUPAC name is [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 25261050 |
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| Molecular Formula | C30H31N7O2S |
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| Molecular Weight | 553.69 g/mol |
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| Exact Mass | 553.23 |
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| IUPAC Name | [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone |
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| SMILES | CN1CCN(c2cccc(Nc3nc(-c4cc5cc(C(=O)N6CCOCC6)ccc5s4)c4cc[nH]c4n3)c2)CC1 |
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| InChI | InChI=1S/C30H31N7O2S/c1-35-9-11-36(12-10-35)23-4-2-3-22(19-23)32-30-33-27(24-7-8-31-28(24)34-30)26-18-21-17-20(5-6-25(21)40-26)29(38)37-13-15-39-16-14-37/h2-8,17-19H,9-16H2,1H3,(H2,31,32,33,34) |
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| InChIKey | OGAWWXFUVFXIJL-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.69 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (CID 25261050) is [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is CN1CCN(c2cccc(Nc3nc(-c4cc5cc(C(=O)N6CCOCC6)ccc5s4)c4cc[nH]c4n3)c2)CC1.
What is the InChIKey of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is OGAWWXFUVFXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2S/c1-35-9-11-36(12-10-35)23-4-2-3-22(19-23)32-30-33-27(24-7-8-31-28(24)34-30)26-18-21-17-20(5-6-25(21)40-26)29(38)37-13-15-39-16-14-37/h2-8,17-19H,9-16H2,1H3,(H2,31,32,33,34).
What are the key properties of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 553.69 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25261050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).