About 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 127049463) has the molecular formula C29H36ClN7O2
and a molecular weight of 550.11 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone |
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| PubChem CID | 127049463 |
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| Molecular Formula | C29H36ClN7O2 |
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| Molecular Weight | 550.11 g/mol |
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| Exact Mass | 549.26 |
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| IUPAC Name | 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone |
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| SMILES | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1 |
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| InChI | InChI=1S/C29H36ClN7O2/c1-20(38)23-6-4-5-7-25(23)32-28-24(30)19-31-29(34-28)33-26-9-8-22(18-27(26)39-3)36-12-10-21(11-13-36)37-16-14-35(2)15-17-37/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34) |
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| InChIKey | RKXGEBJVNGSICG-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 85.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.11 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 127049463) is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.
What is the InChIKey of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is RKXGEBJVNGSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O2/c1-20(38)23-6-4-5-7-25(23)32-28-24(30)19-31-29(34-28)33-26-9-8-22(18-27(26)39-3)36-12-10-21(11-13-36)37-16-14-35(2)15-17-37/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 550.11 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 127049463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).