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

C25H32F2N6O3 — CID 118881070

IUPAC1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)CC3)n2)c1
InChIInChI=1S/C25H32F2N6O3/c1-16-24(17(2)36-31-16)21-12-23(33-9-7-32(8-10-33)14-22(26)27)30-25(29-21)18-5-4-6-20(11-18)35-15-19(34)13-28-3/h4-6,11-12,19,22,28,34H,7-10,13-15H2,1-3H3
InChIKeyWZEVDIYECVRALA-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.76
Rot. Bonds10

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

1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881070) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881070
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)CC3)n2)c1
InChIInChI=1S/C25H32F2N6O3/c1-16-24(17(2)36-31-16)21-12-23(33-9-7-32(8-10-33)14-22(26)27)30-25(29-21)18-5-4-6-20(11-18)35-15-19(34)13-28-3/h4-6,11-12,19,22,28,34H,7-10,13-15H2,1-3H3
InChIKeyWZEVDIYECVRALA-UHFFFAOYSA-N
XLogP2.76
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-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 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881070) is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WZEVDIYECVRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-16-24(17(2)36-31-16)21-12-23(33-9-7-32(8-10-33)14-22(26)27)30-25(29-21)18-5-4-6-20(11-18)35-15-19(34)13-28-3/h4-6,11-12,19,22,28,34H,7-10,13-15H2,1-3H3.
What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 502.57 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).