4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine

C80H95ClF21N23O11S — CID 167572133

About 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine

4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine (PubChem CID 167572133) has the molecular formula C80H95ClF21N23O11S and a molecular weight of 2021.27 g/mol. Its IUPAC name is 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine
• PubChem CID: 167572133
• Molecular Formula: C80H95ClF21N23O11S
• Molecular Weight: 2021.27 g/mol
• Exact Mass: 2019.67
• IUPAC Name: 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine
• SMILES: C.C.CC(C)C(F)(F)F.CC(O)C(F)(F)F.CC(n1cc(N)cn1)C(F)(F)F.CC(n1cc([N+](=O)[O-])cn1)C(F)(F)F.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.O=[N+]([O-])c1cn[nH]c1.[C-]#[N+]C(C)(C)COS(C)(=O)=O.[H][H]
• InChI: InChI=1S/C22H22F4N6O.C17H15F4N5O.C11H8ClFN2O.C6H6F3N3O2.C6H8F3N3.C6H11NO3S.C4H7F3.C3H5F3O.C3H3N3O2.2CH4.H2/c1-13-8-28-20(30-16-9-29-32(10-16)14(2)22(24,25)26)31-19(13)15-5-6-18(17(23)7-15)33-12-21(3,4)11-27;1-9-6-22-16(25-15(9)11-3-4-14(27)13(18)5-11)24-12-7-23-26(8-12)10(2)17(19,20)21;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;1-4(6(7,8)9)11-3-5(2-10-11)12(13)14;1-4(6(7,8)9)12-3-5(10)2-11-12;1-6(2,7-3)5-10-11(4,8)9;1-3(2)4(5,6)7;1-2(7)3(4,5)6;7-6(8)3-1-4-5-2-3;;;/h5-10,14H,12H2,1-4H3,(H,28,30,31);3-8,10,27H,1-2H3,(H,22,24,25);2-5,16H,1H3;2-4H,1H3;2-4H,10H2,1H3;5H2,1-2,4H3;3H,1-2H3;2,7H,1H3;1-2H,(H,4,5);2*1H4;1H
• InChIKey: GAVFDTHTLRBKJA-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 455.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2021.27
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine?

The IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine (CID 167572133) is 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine.

What is the SMILES notation for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine?

The canonical SMILES for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine is C.C.CC(C)C(F)(F)F.CC(O)C(F)(F)F.CC(n1cc(N)cn1)C(F)(F)F.CC(n1cc([N+](=O)[O-])cn1)C(F)(F)F.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.O=[N+]([O-])c1cn[nH]c1.[C-]#[N+]C(C)(C)COS(C)(=O)=O.[H][H].

What is the InChIKey of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine?

The InChIKey is GAVFDTHTLRBKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O.C17H15F4N5O.C11H8ClFN2O.C6H6F3N3O2.C6H8F3N3.C6H11NO3S.C4H7F3.C3H5F3O.C3H3N3O2.2CH4.H2/c1-13-8-28-20(30-16-9-29-32(10-16)14(2)22(24,25)26)31-19(13)15-5-6-18(17(23)7-15)33-12-21(3,4)11-27;1-9-6-22-16(25-15(9)11-3-4-14(27)13(18)5-11)24-12-7-23-26(8-12)10(2)17(19,20)21;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;1-4(6(7,8)9)11-3-5(2-10-11)12(13)14;1-4(6(7,8)9)12-3-5(10)2-11-12;1-6(2,7-3)5-10-11(4,8)9;1-3(2)4(5,6)7;1-2(7)3(4,5)6;7-6(8)3-1-4-5-2-3;;;/h5-10,14H,12H2,1-4H3,(H,28,30,31);3-8,10,27H,1-2H3,(H,22,24,25);2-5,16H,1H3;2-4H,1H3;2-4H,10H2,1H3;5H2,1-2,4H3;3H,1-2H3;2,7H,1H3;1-2H,(H,4,5);2*1H4;1H.

What are the key properties of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine?

4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine has a molecular weight of 2021.27 g/mol, XLogP of 22.03, 19 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;3-[2-fluoro-4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;methane;molecular hydrogen;4-nitro-1H-pyrazole;4-nitro-1-(1,1,1-trifluoropropan-2-yl)pyrazole;1,1,1-trifluoro-2-methylpropane;1,1,1-trifluoropropan-2-ol;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine is sourced from PubChem (CID 167572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).