lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride

C88H90BCl3F8LiN29O14 — CID 167568352

About lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride (PubChem CID 167568352) has the molecular formula C88H90BCl3F8LiN29O14 and a molecular weight of 2053.97 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride
• PubChem CID: 167568352
• Molecular Formula: C88H90BCl3F8LiN29O14
• Molecular Weight: 2053.97 g/mol
• Exact Mass: 2051.64
• IUPAC Name: lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride
• SMILES: C.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.Cl.Cl.N#CCN.N#CCNC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.Nc1cnn(C2CC2)c1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.O=[N+]([O-])C1=CCN=C1.O=[N+]([O-])c1cnn(C2CC2)c1.OB(O)C1CC1.[H][H].[Li+].[OH-]
• InChI: InChI=1S/C19H15F2N7O.C18H15F2N5O2.C17H13F2N5O2.C12H7ClF2N2O2.C6H7N3O2.C6H9N3.C4H4N2O2.C3H7BO2.C2H4N2.CH4.2ClH.Li.H2O.H2/c20-15-7-11(1-4-14(15)18(29)23-6-5-22)17-16(21)9-24-19(27-17)26-12-8-25-28(10-12)13-2-3-13;1-27-17(26)13-5-2-10(6-14(13)19)16-15(20)8-21-18(24-16)23-11-7-22-25(9-11)12-3-4-12;18-13-5-9(1-4-12(13)16(25)26)15-14(19)7-20-17(23-15)22-10-6-21-24(8-10)11-2-3-11;1-19-11(18)7-3-2-6(4-8(7)14)10-9(15)5-16-12(13)17-10;10-9(11)6-3-7-8(4-6)5-1-2-5;7-5-3-8-9(4-5)6-1-2-6;7-6(8)4-1-2-5-3-4;5-4(6)3-1-2-3;3-1-2-4;;;;;;/h1,4,7-10,13H,2-3,6H2,(H,23,29)(H,24,26,27);2,5-9,12H,3-4H2,1H3,(H,21,23,24);1,4-8,11H,2-3H2,(H,25,26)(H,20,22,23);2-5H,1H3;3-5H,1-2H2;3-4,6H,1-2,7H2;1,3H,2H2;3,5-6H,1-2H2;1,3H2;1H4;2*1H;;1H2;1H/q;;;;;;;;;;;;+1;;/p-1
• InChIKey: KMBNLDOQRYYAGP-UHFFFAOYSA-M
• XLogP: 12.49
• TPSA: 616.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.97
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride (CID 167568352) is lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride is C.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.Cl.Cl.N#CCN.N#CCNC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.Nc1cnn(C2CC2)c1.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2F)cc1F.O=[N+]([O-])C1=CCN=C1.O=[N+]([O-])c1cnn(C2CC2)c1.OB(O)C1CC1.[H][H].[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride?

The InChIKey is KMBNLDOQRYYAGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F2N7O.C18H15F2N5O2.C17H13F2N5O2.C12H7ClF2N2O2.C6H7N3O2.C6H9N3.C4H4N2O2.C3H7BO2.C2H4N2.CH4.2ClH.Li.H2O.H2/c20-15-7-11(1-4-14(15)18(29)23-6-5-22)17-16(21)9-24-19(27-17)26-12-8-25-28(10-12)13-2-3-13;1-27-17(26)13-5-2-10(6-14(13)19)16-15(20)8-21-18(24-16)23-11-7-22-25(9-11)12-3-4-12;18-13-5-9(1-4-12(13)16(25)26)15-14(19)7-20-17(23-15)22-10-6-21-24(8-10)11-2-3-11;1-19-11(18)7-3-2-6(4-8(7)14)10-9(15)5-16-12(13)17-10;10-9(11)6-3-7-8(4-6)5-1-2-5;7-5-3-8-9(4-5)6-1-2-6;7-6(8)4-1-2-5-3-4;5-4(6)3-1-2-3;3-1-2-4;;;;;;/h1,4,7-10,13H,2-3,6H2,(H,23,29)(H,24,26,27);2,5-9,12H,3-4H2,1H3,(H,21,23,24);1,4-8,11H,2-3H2,(H,25,26)(H,20,22,23);2-5H,1H3;3-5H,1-2H2;3-4,6H,1-2,7H2;1,3H,2H2;3,5-6H,1-2H2;1,3H2;1H4;2*1H;;1H2;1H/q;;;;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride?

lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride has a molecular weight of 2053.97 g/mol, XLogP of 12.49, 23 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzamide;cyclopropylboronic acid;1-cyclopropyl-4-nitropyrazole;1-cyclopropylpyrazol-4-amine;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid;methane;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate;molecular hydrogen;4-nitro-2H-pyrrole;hydroxide;dihydrochloride is sourced from PubChem (CID 167568352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).