About 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone (PubChem CID 118119576) has the molecular formula C28H31Cl3N8O2
and a molecular weight of 617.97 g/mol. Its IUPAC name is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 118119576 |
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| Molecular Formula | C28H31Cl3N8O2 |
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| Molecular Weight | 617.97 g/mol |
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| Exact Mass | 616.16 |
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| IUPAC Name | 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4Cl)n3)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C28H31Cl3N8O2/c1-18(40)36-7-11-38(12-8-36)20-3-5-25(22(29)15-20)33-27-24(31)17-32-28(35-27)34-26-6-4-21(16-23(26)30)39-13-9-37(10-14-39)19(2)41/h3-6,15-17H,7-14H2,1-2H3,(H2,32,33,34,35) |
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| InChIKey | FUWPJXMNWZKBRI-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 96.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.97 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone (CID 118119576) is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4Cl)n3)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone?
The InChIKey is FUWPJXMNWZKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl3N8O2/c1-18(40)36-7-11-38(12-8-36)20-3-5-25(22(29)15-20)33-27-24(31)17-32-28(35-27)34-26-6-4-21(16-23(26)30)39-13-9-37(10-14-39)19(2)41/h3-6,15-17H,7-14H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone has a molecular weight of 617.97 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]-3-chlorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118119576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).