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

C₂₇H₃₄ClFN₆O₅ — CID 118883712

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

Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883712) has the molecular formula C₂₇H₃₄ClFN₆O₅ and a molecular weight of 577.06 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 118883712
• Molecular Formula: C₂₇H₃₄ClFN₆O₅
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.23
• IUPAC Name: methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: CNC[C@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C27H34ClFN6O5/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-/m0/s1
• InChIKey: GLJHHZXERHFTOQ-WTOYTKOKSA-N
• XLogP: 3.93
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883712) is methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNC[C@H](O)COc1ccc(Cl)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-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is GLJHHZXERHFTOQ-WTOYTKOKSA-N. The full InChI is InChI=1S/C27H34ClFN6O5/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-/m0/s1.

What are the key properties of Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

Methyl (3R,4S)-4-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 577.06 g/mol, XLogP of 3.93, 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-[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118883712 — identifiers, structure, computed properties (public domain)

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