3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol

C65H72N18O6 — CID 159205362

About 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol

3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol (PubChem CID 159205362) has the molecular formula C65H72N18O6 and a molecular weight of 1207.45 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol
• PubChem CID: 159205362
• Molecular Formula: C65H72N18O6
• Molecular Weight: 1207.45 g/mol
• Exact Mass: 1206.63
• IUPAC Name: 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol
• SMILES: C#Cc1cc(-c2cccc(C#N)c2C)nc(N)n1.CC.CC(=O)c1cccc(CO)n1.Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1.[2H]C([2H])([2H])C(C)(O)c1cccc(CN=[N+]=[N-])n1.[2H]C([2H])([2H])C(C)(O)c1cccc(CO)n1
• InChI: InChI=1S/C23H22N8O.C14H10N4.C9H12N4O.C9H13NO2.C8H9NO2.C2H6/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32;1-3-11-7-13(18-14(16)17-11)12-6-4-5-10(8-15)9(12)2;1-9(2,14)8-5-3-4-7(12-8)6-11-13-10;1-9(2,12)8-5-3-4-7(6-11)10-8;1-6(11)8-4-2-3-7(5-10)9-8;1-2/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28);1,4-7H,2H3,(H2,16,17,18);3-5,14H,6H2,1-2H3;3-5,11-12H,6H2,1-2H3;2-4,10H,5H2,1H3;1-2H3/i;;2*1D3
• InChIKey: KPUULGNZVLMQCP-LDGMSUNRSA-N
• XLogP: 9.45
• TPSA: 400.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.45
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol?

The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol (CID 159205362) is 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol?

The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol is C#Cc1cc(-c2cccc(C#N)c2C)nc(N)n1.CC.CC(=O)c1cccc(CO)n1.Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1.[2H]C([2H])([2H])C(C)(O)c1cccc(CN=[N+]=[N-])n1.[2H]C([2H])([2H])C(C)(O)c1cccc(CO)n1.

What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol?

The InChIKey is KPUULGNZVLMQCP-LDGMSUNRSA-N. The full InChI is InChI=1S/C23H22N8O.C14H10N4.C9H12N4O.C9H13NO2.C8H9NO2.C2H6/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32;1-3-11-7-13(18-14(16)17-11)12-6-4-5-10(8-15)9(12)2;1-9(2,14)8-5-3-4-7(12-8)6-11-13-10;1-9(2,12)8-5-3-4-7(6-11)10-8;1-6(11)8-4-2-3-7(5-10)9-8;1-2/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28);1,4-7H,2H3,(H2,16,17,18);3-5,14H,6H2,1-2H3;3-5,11-12H,6H2,1-2H3;2-4,10H,5H2,1H3;1-2H3/i;;2*1D3;;.

What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol?

3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol has a molecular weight of 1207.45 g/mol, XLogP of 9.45, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-2-pyridinyl]-1,1,1-trideuteriopropan-2-ol;ethane;1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;1,1,1-trideuterio-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 159205362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).