(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane

C52H66F2N14O5S — CID 167691231

About (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane

(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane (PubChem CID 167691231) has the molecular formula C52H66F2N14O5S and a molecular weight of 1037.26 g/mol. Its IUPAC name is (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane
• PubChem CID: 167691231
• Molecular Formula: C52H66F2N14O5S
• Molecular Weight: 1037.26 g/mol
• Exact Mass: 1036.50
• IUPAC Name: (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane
• SMILES: C.CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1
• InChI: InChI=1S/C25H30FN7O.C20H23FN6O.C6H9NO3S.CH4/c1-17-12-28-24(30-19-13-29-33(14-19)20-7-9-32(4)10-8-20)31-23(17)18-5-6-22(21(26)11-18)34-16-25(2,3)15-27;1-13-10-22-20(25-19(13)14-3-4-18(28)17(21)9-14)24-15-11-23-27(12-15)16-5-7-26(2)8-6-16;1-11(8,9)10-5-6(4-7)2-3-6;/h5-6,11-14,20H,7-10,16H2,1-4H3,(H,28,30,31);3-4,9-12,16,28H,5-8H2,1-2H3,(H,22,24,25);2-3,5H2,1H3;1H4
• InChIKey: WZBDEYBFWQGYNO-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 238.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.26
LogP ≤ 5	9.13
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 (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane?

The IUPAC name of (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane (CID 167691231) is (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane.

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

The canonical SMILES for (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane is C.CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.

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

The InChIKey is WZBDEYBFWQGYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O.C20H23FN6O.C6H9NO3S.CH4/c1-17-12-28-24(30-19-13-29-33(14-19)20-7-9-32(4)10-8-20)31-23(17)18-5-6-22(21(26)11-18)34-16-25(2,3)15-27;1-13-10-22-20(25-19(13)14-3-4-18(28)17(21)9-14)24-15-11-23-27(12-15)16-5-7-26(2)8-6-16;1-11(8,9)10-5-6(4-7)2-3-6;/h5-6,11-14,20H,7-10,16H2,1-4H3,(H,28,30,31);3-4,9-12,16,28H,5-8H2,1-2H3,(H,22,24,25);2-3,5H2,1H3;1H4.

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

(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane has a molecular weight of 1037.26 g/mol, XLogP of 9.13, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;methane is sourced from PubChem (CID 167691231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).