About tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (PubChem CID 135256064) has the molecular formula C30H32N8O3
and a molecular weight of 552.64 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate |
|---|
| PubChem CID | 135256064 |
|---|
| Molecular Formula | C30H32N8O3 |
|---|
| Molecular Weight | 552.64 g/mol |
|---|
| Exact Mass | 552.26 |
|---|
| IUPAC Name | tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate |
|---|
| SMILES | CC(C)(C)OC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1 |
|---|
| InChI | InChI=1S/C30H32N8O3/c1-29(2,3)41-27(39)17-32-28-34-23(21-9-6-8-20(14-21)16-31)15-24(35-28)25-19-38(37-36-25)18-22-10-7-11-26(33-22)30(40)12-4-5-13-30/h6-11,14-15,19,40H,4-5,12-13,17-18H2,1-3H3,(H,32,34,35) |
|---|
| InChIKey | ZXCHOVLRODHHLG-UHFFFAOYSA-N |
|---|
| XLogP | 4.23 |
|---|
| TPSA | 151.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (CID 135256064) is tert-butyl 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 tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate is CC(C)(C)OC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1.
What is the InChIKey of tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The InChIKey is ZXCHOVLRODHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-29(2,3)41-27(39)17-32-28-34-23(21-9-6-8-20(14-21)16-31)15-24(35-28)25-19-38(37-36-25)18-22-10-7-11-26(33-22)30(40)12-4-5-13-30/h6-11,14-15,19,40H,4-5,12-13,17-18H2,1-3H3,(H,32,34,35).
What are the key properties of tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
tert-butyl 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 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 135256064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).