About 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone (PubChem CID 72547227) has the molecular formula C35H40ClN9O3
and a molecular weight of 670.22 g/mol. Its IUPAC name is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 72547227 |
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| Molecular Formula | C35H40ClN9O3 |
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| Molecular Weight | 670.22 g/mol |
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| Exact Mass | 669.29 |
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| IUPAC Name | 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone |
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| SMILES | COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2Nc2ccccc2)n1 |
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| InChI | InChI=1S/C35H40ClN9O3/c1-24(46)42-13-17-44(18-14-42)27-9-11-30(32(21-27)38-26-7-5-4-6-8-26)39-34-29(36)23-37-35(41-34)40-31-12-10-28(22-33(31)48-3)45-19-15-43(16-20-45)25(2)47/h4-12,21-23,38H,13-20H2,1-3H3,(H2,37,39,40,41) |
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| InChIKey | JXPCHNMAQXAGHI-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 118.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.22 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]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-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone (CID 72547227) is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2Nc2ccccc2)n1.
What is the InChIKey of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone?
The InChIKey is JXPCHNMAQXAGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN9O3/c1-24(46)42-13-17-44(18-14-42)27-9-11-30(32(21-27)38-26-7-5-4-6-8-26)39-34-29(36)23-37-35(41-34)40-31-12-10-28(22-33(31)48-3)45-19-15-43(16-20-45)25(2)47/h4-12,21-23,38H,13-20H2,1-3H3,(H2,37,39,40,41).
What are the key properties of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone has a molecular weight of 670.22 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-anilinophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 72547227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).