About 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 90435733) has the molecular formula C28H31FN6O3
and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide |
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| PubChem CID | 90435733 |
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| Molecular Formula | C28H31FN6O3 |
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| Molecular Weight | 518.59 g/mol |
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| Exact Mass | 518.24 |
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| IUPAC Name | 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide |
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| SMILES | CCN1CCN(c2ccc(Nc3ncc(C#Cc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2OC)CC1 |
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| InChI | InChI=1S/C28H31FN6O3/c1-5-34-10-12-35(13-11-34)23-9-8-22(16-24(23)37-3)33-28-31-17-19(18-32-28)6-7-20-14-21(27(36)30-2)15-25(38-4)26(20)29/h8-9,14-18H,5,10-13H2,1-4H3,(H,30,36)(H,31,32,33) |
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| InChIKey | DCAMYZOCJRKXHZ-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 91.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.59 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 90435733) is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc(C#Cc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2OC)CC1.
What is the InChIKey of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is DCAMYZOCJRKXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-5-34-10-12-35(13-11-34)23-9-8-22(16-24(23)37-3)33-28-31-17-19(18-32-28)6-7-20-14-21(27(36)30-2)15-25(38-4)26(20)29/h8-9,14-18H,5,10-13H2,1-4H3,(H,30,36)(H,31,32,33).
What are the key properties of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 518.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 90435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).