Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
C64H84FN11O9 — CID 144707817
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILESCC.CNCC(O)COc1cccc(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C34H41N5O6.C28H37FN6O3.C2H6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25;1-16-26(25-17(2)34-38-18(25)3)32-28(19-6-5-7-22(12-19)37-15-21(36)13-30-4)33-27(16)31-24-10-11-35(14-23(24)29)20-8-9-20;1-2/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3;5-7,12,20-21,23-24,30,36H,8-11,13-15H2,1-4H3,(H,31,32,33);1-2H3
InChIKeyBSTPTXZBHYKARW-UHFFFAOYSA-N
MW1170.44 g/mol
LogP9.81
Rot. Bonds22
About Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 144707817) has the molecular formula C64H84FN11O9 and a molecular weight of 1170.44 g/mol. Its IUPAC name is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.
Molecular Properties
| Compound Name | Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane |
|---|---|
| PubChem CID | 144707817 |
| Molecular Formula | C64H84FN11O9 |
| Molecular Weight | 1170.44 g/mol |
| Exact Mass | 1169.64 |
| IUPAC Name | benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane |
| SMILES | CC.CNCC(O)COc1cccc(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1 |
| InChI | InChI=1S/C34H41N5O6.C28H37FN6O3.C2H6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25;1-16-26(25-17(2)34-38-18(25)3)32-28(19-6-5-7-22(12-19)37-15-21(36)13-30-4)33-27(16)31-24-10-11-35(14-23(24)29)20-8-9-20;1-2/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3;5-7,12,20-21,23-24,30,36H,8-11,13-15H2,1-4H3,(H,31,32,33);1-2H3 |
| InChIKey | BSTPTXZBHYKARW-UHFFFAOYSA-N |
| XLogP | 9.81 |
| TPSA | 240.64 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 85 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1170.44 |
| LogP ≤ 5 | 9.81 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The IUPAC name of Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 144707817) is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.
What is the SMILES notation for Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The canonical SMILES for Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNCC(O)COc1cccc(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The InChIKey is BSTPTXZBHYKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6.C28H37FN6O3.C2H6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25;1-16-26(25-17(2)34-38-18(25)3)32-28(19-6-5-7-22(12-19)37-15-21(36)13-30-4)33-27(16)31-24-10-11-35(14-23(24)29)20-8-9-20;1-2/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3;5-7,12,20-21,23-24,30,36H,8-11,13-15H2,1-4H3,(H,31,32,33);1-2H3.
What are the key properties of Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 1170.44 g/mol, XLogP of 9.81, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 144707817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 144707817 — identifiers, structure, computed properties (public domain)
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