About methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate (PubChem CID 59353553) has the molecular formula C25H25ClFN5O2S
and a molecular weight of 514.03 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate |
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| PubChem CID | 59353553 |
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| Molecular Formula | C25H25ClFN5O2S |
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| Molecular Weight | 514.03 g/mol |
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| Exact Mass | 513.14 |
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| IUPAC Name | methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate |
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| SMILES | COC(=O)c1cc2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3NCCCN(C)C)ccc2s1 |
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| InChI | InChI=1S/C25H25ClFN5O2S/c1-32(2)10-4-9-28-23-18(14-29-25(31-23)30-17-6-7-20(27)19(26)13-17)15-5-8-21-16(11-15)12-22(35-21)24(33)34-3/h5-8,11-14H,4,9-10H2,1-3H3,(H2,28,29,30,31) |
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| InChIKey | IDAQCWHAXXPENX-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.03 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate (CID 59353553) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3NCCCN(C)C)ccc2s1.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is IDAQCWHAXXPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S/c1-32(2)10-4-9-28-23-18(14-29-25(31-23)30-17-6-7-20(27)19(26)13-17)15-5-8-21-16(11-15)12-22(35-21)24(33)34-3/h5-8,11-14H,4,9-10H2,1-3H3,(H2,28,29,30,31).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 514.03 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 59353553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).