(2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile

C28H33FN6O2 — CID 167648254

About (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile

(2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile (PubChem CID 167648254) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
• PubChem CID: 167648254
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
• SMILES: Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)c(F)c1
• InChI: InChI=1S/C28H33FN6O2/c1-17(13-30)9-24(36)22-8-7-19(10-23(22)29)25-18(2)14-31-26(34-25)33-20-15-32-35(16-20)21-11-27(3,4)37-28(5,6)12-21/h7-8,10,14-17,21H,9,11-12H2,1-6H3,(H,31,33,34)/t17-/m1/s1
• InChIKey: QERINLVJEJGVKM-QGZVFWFLSA-N
• XLogP: 6.17
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?

The IUPAC name of (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile (CID 167648254) is (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile.

What is the SMILES notation for (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?

The canonical SMILES for (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile is Cc1cnc(Nc2cnn(C3CC(C)(C)OC(C)(C)C3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)c(F)c1.

What is the InChIKey of (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?

The InChIKey is QERINLVJEJGVKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-17(13-30)9-24(36)22-8-7-19(10-23(22)29)25-18(2)14-31-26(34-25)33-20-15-32-35(16-20)21-11-27(3,4)37-28(5,6)12-21/h7-8,10,14-17,21H,9,11-12H2,1-6H3,(H,31,33,34)/t17-/m1/s1.

What are the key properties of (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?

(2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile has a molecular weight of 504.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 167648254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).