methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate

C28H35ClFN5O5 — CID 152980255

IUPACmethyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35ClFN5O5/c1-15-24(10-18-8-9-35(13-23(18)30)28(37)38-5)32-27(33-26(15)25-16(2)34-40-17(25)3)21-11-20(6-7-22(21)29)39-14-19(36)12-31-4/h6-7,11,18-19,23,31,36H,8-10,12-14H2,1-5H3/t18-,19?,23-/m1/s1
InChIKeyUUFOILSWYYFHCR-SCYGFANYSA-N
MW576.07 g/mol
LogP4.31
Rot. Bonds9

About methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate

methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 152980255) has the molecular formula C28H35ClFN5O5 and a molecular weight of 576.07 g/mol. Its IUPAC name is methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID152980255
Molecular FormulaC28H35ClFN5O5
Molecular Weight576.07 g/mol
Exact Mass575.23
IUPAC Namemethyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35ClFN5O5/c1-15-24(10-18-8-9-35(13-23(18)30)28(37)38-5)32-27(33-26(15)25-16(2)34-40-17(25)3)21-11-20(6-7-22(21)29)39-14-19(36)12-31-4/h6-7,11,18-19,23,31,36H,8-10,12-14H2,1-5H3/t18-,19?,23-/m1/s1
InChIKeyUUFOILSWYYFHCR-SCYGFANYSA-N
XLogP4.31
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-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
US10633389, Example 157-3
CID 90425481
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 methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (CID 152980255) is methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is UUFOILSWYYFHCR-SCYGFANYSA-N. The full InChI is InChI=1S/C28H35ClFN5O5/c1-15-24(10-18-8-9-35(13-23(18)30)28(37)38-5)32-27(33-26(15)25-16(2)34-40-17(25)3)21-11-20(6-7-22(21)29)39-14-19(36)12-31-4/h6-7,11,18-19,23,31,36H,8-10,12-14H2,1-5H3/t18-,19?,23-/m1/s1.
What are the key properties of methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 576.07 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 152980255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).