About 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 135242073) has the molecular formula C27H25N9O2
and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 135242073 |
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| Molecular Formula | C27H25N9O2 |
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| Molecular Weight | 507.56 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid |
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| SMILES | N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1 |
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| InChI | InChI=1S/C27H25N9O2/c28-14-17-4-1-5-18(12-17)21-13-22(32-27(31-21)30-19-9-10-19)23-16-35(34-33-23)15-20-6-2-8-25(29-20)36-11-3-7-24(36)26(37)38/h1-2,4-6,8,12-13,16,19,24H,3,7,9-11,15H2,(H,37,38)(H,30,31,32) |
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| InChIKey | RKMDQDPXPZAVDL-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 145.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 507.56 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 135242073) is 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.
What is the InChIKey of 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RKMDQDPXPZAVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O2/c28-14-17-4-1-5-18(12-17)21-13-22(32-27(31-21)30-19-9-10-19)23-16-35(34-33-23)15-20-6-2-8-25(29-20)36-11-3-7-24(36)26(37)38/h1-2,4-6,8,12-13,16,19,24H,3,7,9-11,15H2,(H,37,38)(H,30,31,32).
What are the key properties of 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135242073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).