2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile

C24H20F3N5O2 — CID 57238861

IUPAC2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(OCC(F)(F)F)c3C#N)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H20F3N5O2/c1-14(2)32-11-18(21-22(29)30-13-31-23(21)32)15-6-8-16(9-7-15)34-20-5-3-4-19(17(20)10-28)33-12-24(25,26)27/h3-9,11,13-14H,12H2,1-2H3,(H2,29,30,31)
InChIKeyDBDDMTZISYNRRE-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.87
Rot. Bonds6

About 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile

2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 57238861) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID57238861
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(OCC(F)(F)F)c3C#N)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H20F3N5O2/c1-14(2)32-11-18(21-22(29)30-13-31-23(21)32)15-6-8-16(9-7-15)34-20-5-3-4-19(17(20)10-28)33-12-24(25,26)27/h3-9,11,13-14H,12H2,1-2H3,(H2,29,30,31)
InChIKeyDBDDMTZISYNRRE-UHFFFAOYSA-N
XLogP5.87
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile (CID 57238861) is 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile is CC(C)n1cc(-c2ccc(Oc3cccc(OCC(F)(F)F)c3C#N)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is DBDDMTZISYNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14(2)32-11-18(21-22(29)30-13-31-23(21)32)15-6-8-16(9-7-15)34-20-5-3-4-19(17(20)10-28)33-12-24(25,26)27/h3-9,11,13-14H,12H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile?
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 467.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 57238861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).