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(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H29ClFN5O3 — CID 118881467

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-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(N3Cc4cccc(F)c4C3)n2)c1
InChIInChI=1S/C28H29ClFN5O3/c1-15-26(25-16(2)34-38-17(25)3)32-27(21-10-20(8-9-23(21)29)37-14-19(36)11-31-4)33-28(15)35-12-18-6-5-7-24(30)22(18)13-35/h5-10,19,31,36H,11-14H2,1-4H3/t19-/m1/s1
InChIKeyKXEXHORMPXABDB-LJQANCHMSA-N
MW538.02 g/mol
LogP5.00
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881467) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881467
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-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(N3Cc4cccc(F)c4C3)n2)c1
InChIInChI=1S/C28H29ClFN5O3/c1-15-26(25-16(2)34-38-17(25)3)32-27(21-10-20(8-9-23(21)29)37-14-19(36)11-31-4)33-28(15)35-12-18-6-5-7-24(30)22(18)13-35/h5-10,19,31,36H,11-14H2,1-4H3/t19-/m1/s1
InChIKeyKXEXHORMPXABDB-LJQANCHMSA-N
XLogP5.00
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881467) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-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(N3Cc4cccc(F)c4C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KXEXHORMPXABDB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-15-26(25-16(2)34-38-17(25)3)32-27(21-10-20(8-9-23(21)29)37-14-19(36)11-31-4)33-28(15)35-12-18-6-5-7-24(30)22(18)13-35/h5-10,19,31,36H,11-14H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 538.02 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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