3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C₅₁H₆₂ClF₃N₁₀O₆ — CID 145047547

About 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 145047547) has the molecular formula C₅₁H₆₂ClF₃N₁₀O₆ and a molecular weight of 1003.57 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 145047547
• Molecular Formula: C₅₁H₆₂ClF₃N₁₀O₆
• Molecular Weight: 1003.57 g/mol
• Exact Mass: 1002.45
• IUPAC Name: 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CNCCCOc1ccc(C(F)(F)F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3CC3)n2)c1
• InChI: InChI=1S/C28H35F3N6O4.C23H27ClN4O2/c1-16-24(23-17(2)36-41-18(23)3)34-26(35-25(16)33-19-9-12-37(13-10-19)27(38)39-5)21-15-20(40-14-6-11-32-4)7-8-22(21)28(29,30)31;1-13-21(16-6-7-16)26-23(27-22(13)20-14(2)28-30-15(20)3)18-12-17(8-9-19(18)24)29-11-5-10-25-4/h7-8,15,19,32H,6,9-14H2,1-5H3,(H,33,34,35);8-9,12,16,25H,5-7,10-11H2,1-4H3
• InChIKey: XEMHUTCDOIQXBQ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 187.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.57
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 145047547) is 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CNCCCOc1ccc(C(F)(F)F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3CC3)n2)c1.

What is the InChIKey of 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is XEMHUTCDOIQXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O4.C23H27ClN4O2/c1-16-24(23-17(2)36-41-18(23)3)34-26(35-25(16)33-19-9-12-37(13-10-19)27(38)39-5)21-15-20(40-14-6-11-32-4)7-8-22(21)28(29,30)31;1-13-21(16-6-7-16)26-23(27-22(13)20-14(2)28-30-15(20)3)18-12-17(8-9-19(18)24)29-11-5-10-25-4/h7-8,15,19,32H,6,9-14H2,1-5H3,(H,33,34,35);8-9,12,16,25H,5-7,10-11H2,1-4H3.

What are the key properties of 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 1003.57 g/mol, XLogP of 10.62, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[5-[3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145047547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145047547 — identifiers, structure, computed properties (public domain)

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