lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride

C71H65Cl2F8LiN22O13 — CID 167591131

About lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride

lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride (PubChem CID 167591131) has the molecular formula C71H65Cl2F8LiN22O13 and a molecular weight of 1664.27 g/mol. Its IUPAC name is lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride
• PubChem CID: 167591131
• Molecular Formula: C71H65Cl2F8LiN22O13
• Molecular Weight: 1664.27 g/mol
• Exact Mass: 1662.45
• IUPAC Name: lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride
• SMILES: CC(C)(C)OC(=O)n1cc(N)cn1.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2F)cc1F.Cl.N#CCN.O=C(O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2F)cc1F.[Li+].[OH-]
• InChI: InChI=1S/C20H19F2N5O4.C15H11F2N5O2.C14H9F2N5O2.C12H7ClF2N2O2.C8H13N3O2.C2H4N2.ClH.Li.H2O/c1-20(2,3)31-19(29)27-10-12(8-24-27)25-18-23-9-15(22)16(26-18)11-5-6-13(14(21)7-11)17(28)30-4;1-24-14(23)10-3-2-8(4-11(10)16)13-12(17)7-18-15(22-13)21-9-5-19-20-6-9;15-10-3-7(1-2-9(10)13(22)23)12-11(16)6-17-14(21-12)20-8-4-18-19-5-8;1-19-11(18)7-3-2-6(4-8(7)14)10-9(15)5-16-12(13)17-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11;3-1-2-4;;;/h5-10H,1-4H3,(H,23,25,26);2-7H,1H3,(H,19,20)(H,18,21,22);1-6H,(H,18,19)(H,22,23)(H,17,20,21);2-5H,1H3;4-5H,9H2,1-3H3;1,3H2;1H;;1H2/q;;;;;;;+1;/p-1
• InChIKey: XCHQUQUUBQOSMF-UHFFFAOYSA-M
• XLogP: 10.02
• TPSA: 506.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1664.27
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The IUPAC name of lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride (CID 167591131) is lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride is CC(C)(C)OC(=O)n1cc(N)cn1.COC(=O)c1ccc(-c2nc(Cl)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2F)cc1F.COC(=O)c1ccc(-c2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2F)cc1F.Cl.N#CCN.O=C(O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2F)cc1F.[Li+].[OH-].

What is the InChIKey of lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

The InChIKey is XCHQUQUUBQOSMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F2N5O4.C15H11F2N5O2.C14H9F2N5O2.C12H7ClF2N2O2.C8H13N3O2.C2H4N2.ClH.Li.H2O/c1-20(2,3)31-19(29)27-10-12(8-24-27)25-18-23-9-15(22)16(26-18)11-5-6-13(14(21)7-11)17(28)30-4;1-24-14(23)10-3-2-8(4-11(10)16)13-12(17)7-18-15(22-13)21-9-5-19-20-6-9;15-10-3-7(1-2-9(10)13(22)23)12-11(16)6-17-14(21-12)20-8-4-18-19-5-8;1-19-11(18)7-3-2-6(4-8(7)14)10-9(15)5-16-12(13)17-10;1-8(2,3)13-7(12)11-5-6(9)4-10-11;3-1-2-4;;;/h5-10H,1-4H3,(H,23,25,26);2-7H,1H3,(H,19,20)(H,18,21,22);1-6H,(H,18,19)(H,22,23)(H,17,20,21);2-5H,1H3;4-5H,9H2,1-3H3;1,3H2;1H;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride?

lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride has a molecular weight of 1664.27 g/mol, XLogP of 10.02, 14 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminoacetonitrile;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[5-fluoro-4-(3-fluoro-4-methoxycarbonylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluorobenzoate;methyl 2-fluoro-4-[5-fluoro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydroxide;hydrochloride is sourced from PubChem (CID 167591131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).