ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate

C29H38FN5O6 — CID 146948443

IUPACethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@H]1CCc1nc(-c2cc(OC[C@H](O)CNC)ccc2F)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C29H38FN5O6/c1-6-39-29(37)35-11-12-38-15-20(35)7-10-25-17(2)27(26-18(3)34-41-19(26)4)33-28(32-25)23-13-22(8-9-24(23)30)40-16-21(36)14-31-5/h8-9,13,20-21,31,36H,6-7,10-12,14-16H2,1-5H3/t20-,21-/m1/s1
InChIKeyAIGFSZSBFKXIFC-NHCUHLMSSA-N
MW571.65 g/mol
LogP3.61
Rot. Bonds11

About ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate

ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate (PubChem CID 146948443) has the molecular formula C29H38FN5O6 and a molecular weight of 571.65 g/mol. Its IUPAC name is ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
PubChem CID146948443
Molecular FormulaC29H38FN5O6
Molecular Weight571.65 g/mol
Exact Mass571.28
IUPAC Nameethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@H]1CCc1nc(-c2cc(OC[C@H](O)CNC)ccc2F)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C29H38FN5O6/c1-6-39-29(37)35-11-12-38-15-20(35)7-10-25-17(2)27(26-18(3)34-41-19(26)4)33-28(32-25)23-13-22(8-9-24(23)30)40-16-21(36)14-31-5/h8-9,13,20-21,31,36H,6-7,10-12,14-16H2,1-5H3/t20-,21-/m1/s1
InChIKeyAIGFSZSBFKXIFC-NHCUHLMSSA-N
XLogP3.61
TPSA132.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-yloxyquinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
CID 137434358
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 97-1a
CID 118881086

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate?
The IUPAC name of ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate (CID 146948443) is ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate is CCOC(=O)N1CCOC[C@H]1CCc1nc(-c2cc(OC[C@H](O)CNC)ccc2F)nc(-c2c(C)noc2C)c1C.
What is the InChIKey of ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate?
The InChIKey is AIGFSZSBFKXIFC-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H38FN5O6/c1-6-39-29(37)35-11-12-38-15-20(35)7-10-25-17(2)27(26-18(3)34-41-19(26)4)33-28(32-25)23-13-22(8-9-24(23)30)40-16-21(36)14-31-5/h8-9,13,20-21,31,36H,6-7,10-12,14-16H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate?
ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate has a molecular weight of 571.65 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 146948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).