methyl 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]piperidine-1-carboxylate

C27H35FN6O5 — CID 118883686

About methyl 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]piperidine-1-carboxylate

methyl 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]piperidine-1-carboxylate (PubChem CID 118883686) has the molecular formula C27H35FN6O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is methyl 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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 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]piperidine-1-carboxylate
• PubChem CID: 118883686
• Molecular Formula: C27H35FN6O5
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.27
• IUPAC Name: methyl 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]piperidine-1-carboxylate
• SMILES: CNC[C@@H](O)COc1ccc(F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C27H35FN6O5/c1-15-24(23-16(2)33-39-17(23)3)31-26(21-12-20(6-7-22(21)28)38-14-19(35)13-29-4)32-25(15)30-18-8-10-34(11-9-18)27(36)37-5/h6-7,12,18-19,29,35H,8-11,13-14H2,1-5H3,(H,30,31,32)/t19-/m1/s1
• InChIKey: NIWAZBHLQCYYRU-LJQANCHMSA-N
• XLogP: 3.46
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 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]piperidine-1-carboxylate?

The IUPAC name of methyl 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]piperidine-1-carboxylate (CID 118883686) is methyl 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]piperidine-1-carboxylate.

What is the SMILES notation for methyl 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]piperidine-1-carboxylate?

The canonical SMILES for methyl 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]piperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of methyl 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]piperidine-1-carboxylate?

The InChIKey is NIWAZBHLQCYYRU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35FN6O5/c1-15-24(23-16(2)33-39-17(23)3)31-26(21-12-20(6-7-22(21)28)38-14-19(35)13-29-4)32-25(15)30-18-8-10-34(11-9-18)27(36)37-5/h6-7,12,18-19,29,35H,8-11,13-14H2,1-5H3,(H,30,31,32)/t19-/m1/s1.

What are the key properties of methyl 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]piperidine-1-carboxylate?

methyl 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]piperidine-1-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]piperidine-1-carboxylate is sourced from PubChem (CID 118883686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).