(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

C27H28F3N7O3 — CID 90425554

IUPAC(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1
InChIInChI=1S/C27H28F3N7O3/c1-14-24(23-15(2)36-40-16(23)3)34-25(35-26(14)37-10-17-8-32-13-33-22(17)11-37)20-7-19(39-12-18(38)9-31-4)5-6-21(20)27(28,29)30/h5-8,13,18,31,38H,9-12H2,1-4H3/t18-/m1/s1
InChIKeyRJCZKJDLTYZZFH-GOSISDBHSA-N
MW555.56 g/mol
LogP4.01
Rot. Bonds8

About (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90425554) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90425554
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1
InChIInChI=1S/C27H28F3N7O3/c1-14-24(23-15(2)36-40-16(23)3)34-25(35-26(14)37-10-17-8-32-13-33-22(17)11-37)20-7-19(39-12-18(38)9-31-4)5-6-21(20)27(28,29)30/h5-8,13,18,31,38H,9-12H2,1-4H3/t18-/m1/s1
InChIKeyRJCZKJDLTYZZFH-GOSISDBHSA-N
XLogP4.01
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-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-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (CID 90425554) is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RJCZKJDLTYZZFH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-14-24(23-15(2)36-40-16(23)3)34-25(35-26(14)37-10-17-8-32-13-33-22(17)11-37)20-7-19(39-12-18(38)9-31-4)5-6-21(20)27(28,29)30/h5-8,13,18,31,38H,9-12H2,1-4H3/t18-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 555.56 g/mol, XLogP of 4.01, 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-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90425554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).