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

C28H35F3N6O5 — CID 90426587

IUPACmethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35F3N6O5/c1-15-24(23-16(2)36-42-17(23)3)34-26(35-25(15)33-18-8-10-37(11-9-18)27(39)40-5)21-12-20(41-14-19(38)13-32-4)6-7-22(21)28(29,30)31/h6-7,12,18-19,32,38H,8-11,13-14H2,1-5H3,(H,33,34,35)/t19-/m1/s1
InChIKeyLTGXNDHYLFHLBE-LJQANCHMSA-N
MW592.62 g/mol
LogP4.34
Rot. Bonds9

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

methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 90426587) has the molecular formula C28H35F3N6O5 and a molecular weight of 592.62 g/mol. Its IUPAC name is methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID90426587
Molecular FormulaC28H35F3N6O5
Molecular Weight592.62 g/mol
Exact Mass592.26
IUPAC Namemethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(NC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35F3N6O5/c1-15-24(23-16(2)36-42-17(23)3)34-26(35-25(15)33-18-8-10-37(11-9-18)27(39)40-5)21-12-20(41-14-19(38)13-32-4)6-7-22(21)28(29,30)31/h6-7,12,18-19,32,38H,8-11,13-14H2,1-5H3,(H,33,34,35)/t19-/m1/s1
InChIKeyLTGXNDHYLFHLBE-LJQANCHMSA-N
XLogP4.34
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)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-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 90426587) is methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)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-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)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-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(C(F)(F)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-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LTGXNDHYLFHLBE-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35F3N6O5/c1-15-24(23-16(2)36-42-17(23)3)34-26(35-25(15)33-18-8-10-37(11-9-18)27(39)40-5)21-12-20(41-14-19(38)13-32-4)6-7-22(21)28(29,30)31/h6-7,12,18-19,32,38H,8-11,13-14H2,1-5H3,(H,33,34,35)/t19-/m1/s1.
What are the key properties of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 4.34, 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-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90426587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).