dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide

C102H129ClCs2F4LiN27O14S — CID 167685413

About dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide

dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide (PubChem CID 167685413) has the molecular formula C102H129ClCs2F4LiN27O14S and a molecular weight of 2373.59 g/mol. Its IUPAC name is dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide.

Molecular Properties

• Compound Name: dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide
• PubChem CID: 167685413
• Molecular Formula: C102H129ClCs2F4LiN27O14S
• Molecular Weight: 2373.59 g/mol
• Exact Mass: 2371.78
• IUPAC Name: dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide
• SMILES: C.C.C.CC.CN1CCC(n2cc(N)cn2)CC1.CN1CCC(n2cc(Nc3ncc(F)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
• InChI: InChI=1S/C24H26FN7O.C21H23FN6O2.C20H21FN6O2.C12H8ClFN2O2.C9H16N4.C7H8O3S.C3H6N2.C2H6.CH2O3.3CH4.2Cs.Li.H2O.H/c1-16(12-26)11-22(33)17-3-5-18(6-4-17)23-21(25)14-27-24(30-23)29-19-13-28-32(15-19)20-7-9-31(2)10-8-20;1-27-9-7-17(8-10-27)28-13-16(11-24-28)25-21-23-12-18(22)19(26-21)14-3-5-15(6-4-14)20(29)30-2;1-26-8-6-16(7-9-26)27-12-15(10-23-27)24-20-22-11-17(21)18(25-20)13-2-4-14(5-3-13)19(28)29;1-18-11(17)8-4-2-7(3-5-8)10-9(14)6-15-12(13)16-10;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;1-2;2-1-4-3;;;;;;;;/h3-6,13-16,20H,7-11H2,1-2H3,(H,27,29,30);3-6,11-13,17H,7-10H2,1-2H3,(H,23,25,26);2-5,10-12,16H,6-9H2,1H3,(H,28,29)(H,22,24,25);2-6H,1H3;6-7,9H,2-5,10H2,1H3;2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1-2H3;1,3H;3*1H4;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2/t16-;;;;;;3-;;;;;;;;;;/m1.....0........../s1
• InChIKey: BBVOSMBHEPLXEU-FRRGXKLHSA-L
• XLogP: 7.56
• TPSA: 563.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2373.59
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide?

The IUPAC name of dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide (CID 167685413) is dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide.

What is the SMILES notation for dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide?

The canonical SMILES for dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide is C.C.C.CC.CN1CCC(n2cc(N)cn2)CC1.CN1CCC(n2cc(Nc3ncc(F)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-].

What is the InChIKey of dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide?

The InChIKey is BBVOSMBHEPLXEU-FRRGXKLHSA-L. The full InChI is InChI=1S/C24H26FN7O.C21H23FN6O2.C20H21FN6O2.C12H8ClFN2O2.C9H16N4.C7H8O3S.C3H6N2.C2H6.CH2O3.3CH4.2Cs.Li.H2O.H/c1-16(12-26)11-22(33)17-3-5-18(6-4-17)23-21(25)14-27-24(30-23)29-19-13-28-32(15-19)20-7-9-31(2)10-8-20;1-27-9-7-17(8-10-27)28-13-16(11-24-28)25-21-23-12-18(22)19(26-21)14-3-5-15(6-4-14)20(29)30-2;1-26-8-6-16(7-9-26)27-12-15(10-23-27)24-20-22-11-17(21)18(25-20)13-2-4-14(5-3-13)19(28)29;1-18-11(17)8-4-2-7(3-5-8)10-9(14)6-15-12(13)16-10;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;1-2;2-1-4-3;;;;;;;;/h3-6,13-16,20H,7-11H2,1-2H3,(H,27,29,30);3-6,11-13,17H,7-10H2,1-2H3,(H,23,25,26);2-5,10-12,16H,6-9H2,1H3,(H,28,29)(H,22,24,25);2-6H,1H3;6-7,9H,2-5,10H2,1H3;2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1-2H3;1,3H;3*1H4;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2/t16-;;;;;;3-;;;;;;;;;;/m1.....0........../s1.

What are the key properties of dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide?

dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide has a molecular weight of 2373.59 g/mol, XLogP of 7.56, 22 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;lithium;(2S)-2-aminopropanenitrile;ethane;4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydride;methane;4-methylbenzenesulfonic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate;methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;oxido formate;hydroxide is sourced from PubChem (CID 167685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).