4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile

C20H19FN6O — CID 91238918

IUPAC4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1CC(c2ncc(-c3nc(Nc4ccc(C#N)cc4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C20H19FN6O/c1-12-8-14(6-7-28-12)19-23-11-17(26-19)18-16(21)10-24-20(27-18)25-15-4-2-13(9-22)3-5-15/h2-5,10-12,14H,6-8H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXXSQWHGOBLYNHC-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.90
Rot. Bonds4

About 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 91238918) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID91238918
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1CC(c2ncc(-c3nc(Nc4ccc(C#N)cc4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C20H19FN6O/c1-12-8-14(6-7-28-12)19-23-11-17(26-19)18-16(21)10-24-20(27-18)25-15-4-2-13(9-22)3-5-15/h2-5,10-12,14H,6-8H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXXSQWHGOBLYNHC-UHFFFAOYSA-N
XLogP3.90
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile (CID 91238918) is 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile is CC1CC(c2ncc(-c3nc(Nc4ccc(C#N)cc4)ncc3F)[nH]2)CCO1.
What is the InChIKey of 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is XXSQWHGOBLYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-12-8-14(6-7-28-12)19-23-11-17(26-19)18-16(21)10-24-20(27-18)25-15-4-2-13(9-22)3-5-15/h2-5,10-12,14H,6-8H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?
4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 378.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 91238918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).