(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H33ClF2N6O3 — CID 118881384

IUPAC(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C)C(C(F)F)C3)n2)c1
InChIInChI=1S/C26H33ClF2N6O3/c1-14-23(22-15(2)33-38-16(22)3)31-25(32-26(14)35-9-8-34(5)21(12-35)24(28)29)19-10-18(6-7-20(19)27)37-13-17(36)11-30-4/h6-7,10,17,21,24,30,36H,8-9,11-13H2,1-5H3/t17-,21?/m0/s1
InChIKeyVCWBLUWHTCEADS-PBVYKCSPSA-N
MW551.04 g/mol
LogP3.72
Rot. Bonds9

About (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881384) has the molecular formula C26H33ClF2N6O3 and a molecular weight of 551.04 g/mol. Its IUPAC name is (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881384
Molecular FormulaC26H33ClF2N6O3
Molecular Weight551.04 g/mol
Exact Mass550.23
IUPAC Name(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C)C(C(F)F)C3)n2)c1
InChIInChI=1S/C26H33ClF2N6O3/c1-14-23(22-15(2)33-38-16(22)3)31-25(32-26(14)35-9-8-34(5)21(12-35)24(28)29)19-10-18(6-7-20(19)27)37-13-17(36)11-30-4/h6-7,10,17,21,24,30,36H,8-9,11-13H2,1-5H3/t17-,21?/m0/s1
InChIKeyVCWBLUWHTCEADS-PBVYKCSPSA-N
XLogP3.72
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
US10633389, Example 157-3
CID 90425481
US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 114-3
CID 90427188
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881384) is (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C)C(C(F)F)C3)n2)c1.
What is the InChIKey of (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is VCWBLUWHTCEADS-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H33ClF2N6O3/c1-14-23(22-15(2)33-38-16(22)3)31-25(32-26(14)35-9-8-34(5)21(12-35)24(28)29)19-10-18(6-7-20(19)27)37-13-17(36)11-30-4/h6-7,10,17,21,24,30,36H,8-9,11-13H2,1-5H3/t17-,21?/m0/s1.
What are the key properties of (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 551.04 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-chloro-3-[4-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).