(2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile

C49H58F2N12O7S — CID 167542692

About (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile

(2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile (PubChem CID 167542692) has the molecular formula C49H58F2N12O7S and a molecular weight of 997.14 g/mol. Its IUPAC name is (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile
• PubChem CID: 167542692
• Molecular Formula: C49H58F2N12O7S
• Molecular Weight: 997.14 g/mol
• Exact Mass: 996.42
• IUPAC Name: (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile
• SMILES: CC(C)(C#N)COS(C)(=O)=O.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1
• InChI: InChI=1S/C24H27FN6O2.C19H20FN5O2.C6H11NO3S/c1-16-11-27-23(29-18-12-28-31(13-18)19-6-8-32-9-7-19)30-22(16)17-4-5-21(20(25)10-17)33-15-24(2,3)14-26;1-12-9-21-19(24-18(12)13-2-3-17(26)16(20)8-13)23-14-10-22-25(11-14)15-4-6-27-7-5-15;1-6(2,4-7)5-10-11(3,8)9/h4-5,10-13,19H,6-9,15H2,1-3H3,(H,27,29,30);2-3,8-11,15,26H,4-7H2,1H3,(H,21,23,24);5H2,1-3H3
• InChIKey: BJXYCAPOEIQENX-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 250.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.14
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The IUPAC name of (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile (CID 167542692) is (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile.

What is the SMILES notation for (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The canonical SMILES for (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile is CC(C)(C#N)COS(C)(=O)=O.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.

What is the InChIKey of (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The InChIKey is BJXYCAPOEIQENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C19H20FN5O2.C6H11NO3S/c1-16-11-27-23(29-18-12-28-31(13-18)19-6-8-32-9-7-19)30-22(16)17-4-5-21(20(25)10-17)33-15-24(2,3)14-26;1-12-9-21-19(24-18(12)13-2-3-17(26)16(20)8-13)23-14-10-22-25(11-14)15-4-6-27-7-5-15;1-6(2,4-7)5-10-11(3,8)9/h4-5,10-13,19H,6-9,15H2,1-3H3,(H,27,29,30);2-3,8-11,15,26H,4-7H2,1H3,(H,21,23,24);5H2,1-3H3.

What are the key properties of (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

(2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile has a molecular weight of 997.14 g/mol, XLogP of 8.91, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyano-2-methylpropyl) methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 167542692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).