(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

C26H32F3N5O4 — CID 118883988

IUPAC(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H32F3N5O4/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-17-7-9-36-10-8-17)20-11-19(37-13-18(35)12-30-4)5-6-21(20)26(27,28)29/h5-6,11,17-18,30,35H,7-10,12-13H2,1-4H3,(H,31,32,33)/t18-/m1/s1
InChIKeyOWKLMLXUYUDWTM-GOSISDBHSA-N
MW535.57 g/mol
LogP4.29
Rot. Bonds9

About (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883988) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883988
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H32F3N5O4/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-17-7-9-36-10-8-17)20-11-19(37-13-18(35)12-30-4)5-6-21(20)26(27,28)29/h5-6,11,17-18,30,35H,7-10,12-13H2,1-4H3,(H,31,32,33)/t18-/m1/s1
InChIKeyOWKLMLXUYUDWTM-GOSISDBHSA-N
XLogP4.29
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (CID 118883988) is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is OWKLMLXUYUDWTM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-17-7-9-36-10-8-17)20-11-19(37-13-18(35)12-30-4)5-6-21(20)26(27,28)29/h5-6,11,17-18,30,35H,7-10,12-13H2,1-4H3,(H,31,32,33)/t18-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 535.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).