3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine

C96H86N34O9 — CID 158062706

About 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine

3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine (PubChem CID 158062706) has the molecular formula C96H86N34O9 and a molecular weight of 1859.97 g/mol. Its IUPAC name is 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine.

Molecular Properties

• Compound Name: 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine
• PubChem CID: 158062706
• Molecular Formula: C96H86N34O9
• Molecular Weight: 1859.97 g/mol
• Exact Mass: 1858.73
• IUPAC Name: 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine
• SMILES: C.C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(=O)c1cccc(CN=[N+]=[N-])n1.CC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CC1CCNCC1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)N5CCCCC5)n4)nn3)nc(N)n2)c1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O
• InChI: InChI=1S/C25H23N9O.C21H16N8O.C20H14N8O2.C13H8N4.C8H8N4O.C6H13N.2CO2.CH4/c26-14-17-6-4-7-18(12-17)21-13-22(30-25(27)29-21)23-16-34(32-31-23)15-19-8-5-9-20(28-19)24(35)33-10-2-1-3-11-33;1-13(30)17-7-3-6-16(24-17)11-29-12-20(27-28-29)19-9-18(25-21(23)26-19)15-5-2-4-14(8-15)10-22;21-9-12-3-1-4-13(7-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-14-5-2-6-15(23-14)19(29)30;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-6(13)8-4-2-3-7(11-8)5-10-12-9;1-6-2-4-7-5-3-6;2*2-1-3;/h4-9,12-13,16H,1-3,10-11,15H2,(H2,27,29,30);2-9,12H,11H2,1H3,(H2,23,25,26);1-8,11H,10H2,(H,29,30)(H2,22,24,25);1,3-7H,(H2,15,16,17);2-4H,5H2,1H3;6-7H,2-5H2,1H3;;;1H4
• InChIKey: FKVNRRBPBLGHMX-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 666.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.97
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine?

The IUPAC name of 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine (CID 158062706) is 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine.

What is the SMILES notation for 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine?

The canonical SMILES for 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine is C.C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(=O)c1cccc(CN=[N+]=[N-])n1.CC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CC1CCNCC1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)N5CCCCC5)n4)nn3)nc(N)n2)c1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O.

What is the InChIKey of 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine?

The InChIKey is FKVNRRBPBLGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O.C21H16N8O.C20H14N8O2.C13H8N4.C8H8N4O.C6H13N.2CO2.CH4/c26-14-17-6-4-7-18(12-17)21-13-22(30-25(27)29-21)23-16-34(32-31-23)15-19-8-5-9-20(28-19)24(35)33-10-2-1-3-11-33;1-13(30)17-7-3-6-16(24-17)11-29-12-20(27-28-29)19-9-18(25-21(23)26-19)15-5-2-4-14(8-15)10-22;21-9-12-3-1-4-13(7-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-14-5-2-6-15(23-14)19(29)30;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-6(13)8-4-2-3-7(11-8)5-10-12-9;1-6-2-4-7-5-3-6;2*2-1-3;/h4-9,12-13,16H,1-3,10-11,15H2,(H2,27,29,30);2-9,12H,11H2,1H3,(H2,23,25,26);1-8,11H,10H2,(H,29,30)(H2,22,24,25);1,3-7H,(H2,15,16,17);2-4H,5H2,1H3;6-7H,2-5H2,1H3;;;1H4.

What are the key properties of 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine?

3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine has a molecular weight of 1859.97 g/mol, XLogP of 11.57, 19 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(6-acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine is sourced from PubChem (CID 158062706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).