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(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

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

IUPAC(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
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nccnc4C3)n2)c1
InChIInChI=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
InChIKeyDVIYBKFIFYIYDU-QGZVFWFLSA-N
MW505.55 g/mol
LogP3.13
Rot. Bonds8

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 CID118881434
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
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
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nccnc4C3)n2)c1
InChIInChI=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
InChIKeyDVIYBKFIFYIYDU-QGZVFWFLSA-N
XLogP3.13
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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).

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