About 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (PubChem CID 135277853) has the molecular formula C30H32N8O3
and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate.
Molecular Properties
| Compound Name | 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate |
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| PubChem CID | 135277853 |
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| Molecular Formula | C30H32N8O3 |
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| Molecular Weight | 552.64 g/mol |
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| Exact Mass | 552.26 |
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| IUPAC Name | 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate |
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| SMILES | CC(C)COC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1 |
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| InChI | InChI=1S/C30H32N8O3/c1-20(2)19-41-28(39)16-32-29-34-24(22-8-5-7-21(13-22)15-31)14-25(35-29)26-18-38(37-36-26)17-23-9-6-10-27(33-23)30(40)11-3-4-12-30/h5-10,13-14,18,20,40H,3-4,11-12,16-17,19H2,1-2H3,(H,32,34,35) |
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| InChIKey | YOZGIPLQGOLGBG-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 151.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (CID 135277853) is 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate is CC(C)COC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1.
What is the InChIKey of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The InChIKey is YOZGIPLQGOLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-20(2)19-41-28(39)16-32-29-34-24(22-8-5-7-21(13-22)15-31)14-25(35-29)26-18-38(37-36-26)17-23-9-6-10-27(33-23)30(40)11-3-4-12-30/h5-10,13-14,18,20,40H,3-4,11-12,16-17,19H2,1-2H3,(H,32,34,35).
What are the key properties of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate has a molecular weight of 552.64 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 135277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).