(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C26H28FN7O3 — CID 118881434

About (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881434) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118881434
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-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(N3Cc4nccnc4C3)n2)c1
• InChI: InChI=1S/C26H28FN7O3/c1-14-24(23-15(2)33-37-16(23)3)31-25(32-26(14)34-11-21-22(12-34)30-8-7-29-21)19-9-18(5-6-20(19)27)36-13-17(35)10-28-4/h5-9,17,28,35H,10-13H2,1-4H3/t17-/m1/s1
• InChIKey: DVIYBKFIFYIYDU-QGZVFWFLSA-N
• XLogP: 3.13
• TPSA: 122.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881434) is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-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(N3Cc4nccnc4C3)n2)c1.

What is the InChIKey of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is DVIYBKFIFYIYDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-14-24(23-15(2)33-37-16(23)3)31-25(32-26(14)34-11-21-22(12-34)30-8-7-29-21)19-9-18(5-6-20(19)27)36-13-17(35)10-28-4/h5-9,17,28,35H,10-13H2,1-4H3/t17-/m1/s1.

What are the key properties of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 505.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).