lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride

C79H80Cl2F12LiN23O9 — CID 167584219

About lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride

lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride (PubChem CID 167584219) has the molecular formula C79H80Cl2F12LiN23O9 and a molecular weight of 1801.48 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
• PubChem CID: 167584219
• Molecular Formula: C79H80Cl2F12LiN23O9
• Molecular Weight: 1801.48 g/mol
• Exact Mass: 1799.59
• IUPAC Name: lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
• SMILES: CC(n1cc(N)cn1)C(F)(F)F.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C(C)C(F)(F)F)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O.[Li+].[OH-]
• InChI: InChI=1S/C21H19F3N6O.C19H18F3N5O2.C18H16F3N5O2.C13H11ClN2O2.C6H8F3N3.C2H4N2.ClH.Li.2H2O/c1-13-10-26-20(28-17-11-27-30(12-17)14(2)21(22,23)24)29-19(13)16-7-5-15(6-8-16)18(31)4-3-9-25;1-11-8-23-18(25-15-9-24-27(10-15)12(2)19(20,21)22)26-16(11)13-4-6-14(7-5-13)17(28)29-3;1-10-7-22-17(24-14-8-23-26(9-14)11(2)18(19,20)21)25-15(10)12-3-5-13(6-4-12)16(27)28;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-4(6(7,8)9)12-3-5(10)2-11-12;3-1-2-4;;;;/h5-8,10-12,14H,3-4H2,1-2H3,(H,26,28,29);4-10,12H,1-3H3,(H,23,25,26);3-9,11H,1-2H3,(H,27,28)(H,22,24,25);3-7H,1-2H3;2-4H,10H2,1H3;1,3H2;1H;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: PKLGDUSLXAYJKP-UHFFFAOYSA-M
• XLogP: 13.89
• TPSA: 478.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.48
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride (CID 167584219) is lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride is CC(n1cc(N)cn1)C(F)(F)F.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C(C)C(F)(F)F)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C(C)C(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride?

The InChIKey is PKLGDUSLXAYJKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F3N6O.C19H18F3N5O2.C18H16F3N5O2.C13H11ClN2O2.C6H8F3N3.C2H4N2.ClH.Li.2H2O/c1-13-10-26-20(28-17-11-27-30(12-17)14(2)21(22,23)24)29-19(13)16-7-5-15(6-8-16)18(31)4-3-9-25;1-11-8-23-18(25-15-9-24-27(10-15)12(2)19(20,21)22)26-16(11)13-4-6-14(7-5-13)17(28)29-3;1-10-7-22-17(24-14-8-23-26(9-14)11(2)18(19,20)21)25-15(10)12-3-5-13(6-4-12)16(27)28;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-4(6(7,8)9)12-3-5(10)2-11-12;3-1-2-4;;;;/h5-8,10-12,14H,3-4H2,1-2H3,(H,26,28,29);4-10,12H,1-3H3,(H,23,25,26);3-9,11H,1-2H3,(H,27,28)(H,22,24,25);3-7H,1-2H3;2-4H,10H2,1H3;1,3H2;1H;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride?

lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride has a molecular weight of 1801.48 g/mol, XLogP of 13.89, 20 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 167584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).