3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol

C47H39N17O5 — CID 160670882

About 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol (PubChem CID 160670882) has the molecular formula C47H39N17O5 and a molecular weight of 921.94 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol
• PubChem CID: 160670882
• Molecular Formula: C47H39N17O5
• Molecular Weight: 921.94 g/mol
• Exact Mass: 921.33
• IUPAC Name: 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CO)n4)nn3)nc(N)n2)c1.OCc1cccc(CO)n1.[N-]=[N+]=NCc1cccc(C(=O)O)n1
• InChI: InChI=1S/C20H16N8O.C13H8N4.C7H6N4O2.C7H9NO2/c21-9-13-3-1-4-14(7-13)17-8-18(25-20(22)24-17)19-11-28(27-26-19)10-15-5-2-6-16(12-29)23-15;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;8-11-9-4-5-2-1-3-6(10-5)7(12)13;9-4-6-2-1-3-7(5-10)8-6/h1-8,11,29H,10,12H2,(H2,22,24,25);1,3-7H,(H2,15,16,17);1-3H,4H2,(H,12,13);1-3,9-10H,4-5H2
• InChIKey: RMXKWOUKEUCGNL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 367.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol?

The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol (CID 160670882) is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol.

What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol?

The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CO)n4)nn3)nc(N)n2)c1.OCc1cccc(CO)n1.[N-]=[N+]=NCc1cccc(C(=O)O)n1.

What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol?

The InChIKey is RMXKWOUKEUCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O.C13H8N4.C7H6N4O2.C7H9NO2/c21-9-13-3-1-4-14(7-13)17-8-18(25-20(22)24-17)19-11-28(27-26-19)10-15-5-2-6-16(12-29)23-15;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;8-11-9-4-5-2-1-3-6(10-5)7(12)13;9-4-6-2-1-3-7(5-10)8-6/h1-8,11,29H,10,12H2,(H2,22,24,25);1,3-7H,(H2,15,16,17);1-3H,4H2,(H,12,13);1-3,9-10H,4-5H2.

What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol?

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol has a molecular weight of 921.94 g/mol, XLogP of 5.03, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)pyridine-2-carboxylic acid;[6-(hydroxymethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 160670882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).