Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
C30H41FN6O5 — CID 118883599
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24?/m1/s1
InChIKeyFJNRBCPKTQKSQF-SHSGKGFPSA-N
MW584.69 g/mol
LogP4.44
Rot. Bonds9
About Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883599) has the molecular formula C30H41FN6O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate |
|---|---|
| PubChem CID | 118883599 |
| Molecular Formula | C30H41FN6O5 |
| Molecular Weight | 584.69 g/mol |
| Exact Mass | 584.31 |
| IUPAC Name | tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate |
| SMILES | CNCC(O)COc1cccc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1 |
| InChI | InChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24?/m1/s1 |
| InChIKey | FJNRBCPKTQKSQF-SHSGKGFPSA-N |
| XLogP | 4.44 |
| TPSA | 134.87 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 584.69 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883599) is tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(NC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is FJNRBCPKTQKSQF-SHSGKGFPSA-N. The full InChI is InChI=1S/C30H41FN6O5/c1-17-26(25-18(2)36-42-19(25)3)34-28(20-9-8-10-22(13-20)40-16-21(38)14-32-7)35-27(17)33-24-11-12-37(15-23(24)31)29(39)41-30(4,5)6/h8-10,13,21,23-24,32,38H,11-12,14-16H2,1-7H3,(H,33,34,35)/t21?,23-,24?/m1/s1.
What are the key properties of Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 584.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118883599 — identifiers, structure, computed properties (public domain)
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