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

C28H29F2N5O3 — CID 118881462

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

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881462) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118881462
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(F)c4C3)n2)c1
• InChI: InChI=1S/C28H29F2N5O3/c1-15-26(25-16(2)34-38-17(25)3)32-27(21-10-20(8-9-24(21)30)37-14-19(36)11-31-4)33-28(15)35-12-18-6-5-7-23(29)22(18)13-35/h5-10,19,31,36H,11-14H2,1-4H3/t19-/m1/s1
• InChIKey: RTNKFALSYBYAGB-LJQANCHMSA-N
• XLogP: 4.48
• TPSA: 96.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881462) is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(F)c4C3)n2)c1.

What is the InChIKey of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is RTNKFALSYBYAGB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-15-26(25-16(2)34-38-17(25)3)32-27(21-10-20(8-9-24(21)30)37-14-19(36)11-31-4)33-28(15)35-12-18-6-5-7-23(29)22(18)13-35/h5-10,19,31,36H,11-14H2,1-4H3/t19-/m1/s1.

What are the key properties of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 521.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).