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

C27H34F2N6O5 — CID 118883819

IUPACmethyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34F2N6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21-,22+/m1/s1
InChIKeyQUDXKKJCFUKWGK-YHYVQYDKSA-N
MW560.60 g/mol
LogP3.41
Rot. Bonds9

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

methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883819) has the molecular formula C27H34F2N6O5 and a molecular weight of 560.60 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID118883819
Molecular FormulaC27H34F2N6O5
Molecular Weight560.60 g/mol
Exact Mass560.26
IUPAC Namemethyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34F2N6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21-,22+/m1/s1
InChIKeyQUDXKKJCFUKWGK-YHYVQYDKSA-N
XLogP3.41
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883819) is methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(F)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is QUDXKKJCFUKWGK-YHYVQYDKSA-N. The full InChI is InChI=1S/C27H34F2N6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21-,22+/m1/s1.
What are the key properties of methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 560.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).