lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide

C63H49LiN24O7 — CID 161351109

About lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide

lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide (PubChem CID 161351109) has the molecular formula C63H49LiN24O7 and a molecular weight of 1261.19 g/mol. Its IUPAC name is lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide
• PubChem CID: 161351109
• Molecular Formula: C63H49LiN24O7
• Molecular Weight: 1261.19 g/mol
• Exact Mass: 1260.44
• IUPAC Name: lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.COC(=O)c1ccnc(CN=[N+]=[N-])c1.COC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.COC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.[Li+].[OH-]
• InChI: InChI=1S/2C21H16N8O2.C13H8N4.C8H8N4O2.Li.H2O/c2*1-31-20(30)15-5-6-24-16(8-15)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-4-2-3-13(7-14)10-22;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-14-8(13)6-2-3-10-7(4-6)5-11-12-9;;/h2*2-9,12H,11H2,1H3,(H2,23,25,26);1,3-7H,(H2,15,16,17);2-4H,5H2,1H3;;1H2/q;;;;+1;/p-1
• InChIKey: VNXZCQZDSSUYQR-UHFFFAOYSA-M
• XLogP: 4.26
• TPSA: 484.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.19
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide?

The IUPAC name of lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide (CID 161351109) is lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide.

What is the SMILES notation for lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide?

The canonical SMILES for lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.COC(=O)c1ccnc(CN=[N+]=[N-])c1.COC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.COC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.[Li+].[OH-].

What is the InChIKey of lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide?

The InChIKey is VNXZCQZDSSUYQR-UHFFFAOYSA-M. The full InChI is InChI=1S/2C21H16N8O2.C13H8N4.C8H8N4O2.Li.H2O/c2*1-31-20(30)15-5-6-24-16(8-15)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-4-2-3-13(7-14)10-22;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-14-8(13)6-2-3-10-7(4-6)5-11-12-9;;/h2*2-9,12H,11H2,1H3,(H2,23,25,26);1,3-7H,(H2,15,16,17);2-4H,5H2,1H3;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide?

lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide has a molecular weight of 1261.19 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;bis(methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate);methyl 2-(azidomethyl)pyridine-4-carboxylate;hydroxide is sourced from PubChem (CID 161351109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).