3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile

C20H19F3N6O2 — CID 171617902

IUPAC3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2CC(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-12-8-13(9-24)2-3-15(12)26-18-25-10-16-17(27-18)29(14-4-6-31-7-5-14)19(30)28(16)11-20(21,22)23/h2-3,8,10,14H,4-7,11H2,1H3,(H,25,26,27)
InChIKeyFXYHMMNZOYJTIV-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.43
Rot. Bonds4

About 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile

3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile (PubChem CID 171617902) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
PubChem CID171617902
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2CC(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-12-8-13(9-24)2-3-15(12)26-18-25-10-16-17(27-18)29(14-4-6-31-7-5-14)19(30)28(16)11-20(21,22)23/h2-3,8,10,14H,4-7,11H2,1H3,(H,25,26,27)
InChIKeyFXYHMMNZOYJTIV-UHFFFAOYSA-N
XLogP3.43
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile?
The IUPAC name of 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile (CID 171617902) is 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile is Cc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2CC(F)(F)F.
What is the InChIKey of 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile?
The InChIKey is FXYHMMNZOYJTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-12-8-13(9-24)2-3-15(12)26-18-25-10-16-17(27-18)29(14-4-6-31-7-5-14)19(30)28(16)11-20(21,22)23/h2-3,8,10,14H,4-7,11H2,1H3,(H,25,26,27).
What are the key properties of 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile?
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile has a molecular weight of 432.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 171617902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).