About methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate
methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate (PubChem CID 59864174) has the molecular formula C27H30F3N7O4
and a molecular weight of 573.58 g/mol. Its IUPAC name is methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate |
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| PubChem CID | 59864174 |
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| Molecular Formula | C27H30F3N7O4 |
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| Molecular Weight | 573.58 g/mol |
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| Exact Mass | 573.23 |
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| IUPAC Name | methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate |
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| SMILES | CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)OC)ncn4)cc3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C27H30F3N7O4/c1-3-36-10-12-37(13-11-36)16-18-4-5-20(14-22(18)27(28,29)30)34-25(38)33-19-6-8-21(9-7-19)41-24-15-23(31-17-32-24)35-26(39)40-2/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,33,34,38)(H,31,32,35,39) |
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| InChIKey | OMZSCRWBWAWTOE-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 120.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 573.58 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate (CID 59864174) is methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)OC)ncn4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate?
The InChIKey is OMZSCRWBWAWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O4/c1-3-36-10-12-37(13-11-36)16-18-4-5-20(14-22(18)27(28,29)30)34-25(38)33-19-6-8-21(9-7-19)41-24-15-23(31-17-32-24)35-26(39)40-2/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,33,34,38)(H,31,32,35,39).
What are the key properties of methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate?
methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate has a molecular weight of 573.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 59864174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).