About methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate
methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 162665788) has the molecular formula C22H25N7O5S
and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate |
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| PubChem CID | 162665788 |
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| Molecular Formula | C22H25N7O5S |
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| Molecular Weight | 499.55 g/mol |
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| Exact Mass | 499.16 |
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| IUPAC Name | methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate |
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| SMILES | COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-] |
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| InChI | InChI=1S/C22H25N7O5S/c1-27-7-9-28(10-8-27)14-4-5-16(18(12-14)33-2)24-22-23-13-17(29(31)32)19(26-22)25-20-15(6-11-35-20)21(30)34-3/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25,26) |
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| InChIKey | NEFUPOHGTIRRNR-UHFFFAOYSA-N |
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| XLogP | 3.48 |
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| TPSA | 134.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.55 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 162665788) is methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is NEFUPOHGTIRRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-27-7-9-28(10-8-27)14-4-5-16(18(12-14)33-2)24-22-23-13-17(29(31)32)19(26-22)25-20-15(6-11-35-20)21(30)34-3/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 162665788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).