3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol

C78H71N25O8 — CID 161090702

About 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol

3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol (PubChem CID 161090702) has the molecular formula C78H71N25O8 and a molecular weight of 1486.59 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol.

Molecular Properties

• Compound Name: 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol
• PubChem CID: 161090702
• Molecular Formula: C78H71N25O8
• Molecular Weight: 1486.59 g/mol
• Exact Mass: 1485.59
• IUPAC Name: 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(=O)CCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CCCc1cccc(CN=[N+]=[N-])n1.CCCc1cccc(CO)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CCC(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O
• InChI: InChI=1S/C23H20N8O.C22H18N8O2.C13H8N4.C9H12N4.C9H13NO.2CO2/c1-15(32)8-9-18-6-3-7-19(26-18)13-31-14-22(29-30-31)21-11-20(27-23(25)28-21)17-5-2-4-16(10-17)12-24;23-11-14-3-1-4-15(9-14)18-10-19(27-22(24)26-18)20-13-30(29-28-20)12-17-6-2-5-16(25-17)7-8-21(31)32;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-2-4-8-5-3-6-9(12-8)7-11-13-10;1-2-4-8-5-3-6-9(7-11)10-8;2*2-1-3/h2-7,10-11,14H,8-9,13H2,1H3,(H2,25,27,28);1-6,9-10,13H,7-8,12H2,(H,31,32)(H2,24,26,27);1,3-7H,(H2,15,16,17);3,5-6H,2,4,7H2,1H3;3,5-6,11H,2,4,7H2,1H3
• InChIKey: UHDBICNRZYGQOO-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 531.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.59
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol?

The IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol (CID 161090702) is 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol.

What is the SMILES notation for 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol?

The canonical SMILES for 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(=O)CCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CCCc1cccc(CN=[N+]=[N-])n1.CCCc1cccc(CO)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CCC(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O.

What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol?

The InChIKey is UHDBICNRZYGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O.C22H18N8O2.C13H8N4.C9H12N4.C9H13NO.2CO2/c1-15(32)8-9-18-6-3-7-19(26-18)13-31-14-22(29-30-31)21-11-20(27-23(25)28-21)17-5-2-4-16(10-17)12-24;23-11-14-3-1-4-15(9-14)18-10-19(27-22(24)26-18)20-13-30(29-28-20)12-17-6-2-5-16(25-17)7-8-21(31)32;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-2-4-8-5-3-6-9(12-8)7-11-13-10;1-2-4-8-5-3-6-9(7-11)10-8;2*2-1-3/h2-7,10-11,14H,8-9,13H2,1H3,(H2,25,27,28);1-6,9-10,13H,7-8,12H2,(H,31,32)(H2,24,26,27);1,3-7H,(H2,15,16,17);3,5-6H,2,4,7H2,1H3;3,5-6,11H,2,4,7H2,1H3;;.

What are the key properties of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol?

3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol has a molecular weight of 1486.59 g/mol, XLogP of 9.92, 22 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(3-oxobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propylpyridine;bis(carbon dioxide);(6-propyl-2-pyridinyl)methanol is sourced from PubChem (CID 161090702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).