About 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881217) has the molecular formula C26H38F2N6O3
and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
Molecular Properties
| Compound Name | 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
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| PubChem CID | 118881217 |
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| Molecular Formula | C26H38F2N6O3 |
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| Molecular Weight | 520.63 g/mol |
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| Exact Mass | 520.30 |
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| IUPAC Name | 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
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| SMILES | CNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)F)CC3)cc(N(C)C3CCOCC3)n2)c1 |
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| InChI | InChI=1S/C26H38F2N6O3/c1-29-16-21(35)18-37-22-5-3-4-19(14-22)26-30-24(32(2)20-6-12-36-13-7-20)15-25(31-26)34-10-8-33(9-11-34)17-23(27)28/h3-5,14-15,20-21,23,29,35H,6-13,16-18H2,1-2H3 |
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| InChIKey | MMJQEGXVSBWUJD-UHFFFAOYSA-N |
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| XLogP | 2.11 |
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| TPSA | 86.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.63 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881217) is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)F)CC3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MMJQEGXVSBWUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N6O3/c1-29-16-21(35)18-37-22-5-3-4-19(14-22)26-30-24(32(2)20-6-12-36-13-7-20)15-25(31-26)34-10-8-33(9-11-34)17-23(27)28/h3-5,14-15,20-21,23,29,35H,6-13,16-18H2,1-2H3.
What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 520.63 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).