1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H33F3N6O3 — CID 118881090

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m0/s1
InChIKeyXTKDEGIKBGRBNL-DJZRFWRSSA-N
MW534.58 g/mol
LogP3.45
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881090) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881090
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m0/s1
InChIKeyXTKDEGIKBGRBNL-DJZRFWRSSA-N
XLogP3.45
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881090) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XTKDEGIKBGRBNL-DJZRFWRSSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m0/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 534.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).