About 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 71811740) has the molecular formula C21H26N8O3S
and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
|---|
| PubChem CID | 71811740 |
|---|
| Molecular Formula | C21H26N8O3S |
|---|
| Molecular Weight | 470.56 g/mol |
|---|
| Exact Mass | 470.18 |
|---|
| IUPAC Name | 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
|---|
| SMILES | Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)csc23)cn1 |
|---|
| InChI | InChI=1S/C21H26N8O3S/c22-20-23-9-14(10-24-20)17-19-18(26-21(25-17)29-5-7-32-8-6-29)15(13-33-19)11-27-1-3-28(4-2-27)16(31)12-30/h9-10,13,30H,1-8,11-12H2,(H2,22,23,24) |
|---|
| InChIKey | YEIOZQMKNMXRFV-UHFFFAOYSA-N |
|---|
| XLogP | 0.20 |
|---|
| TPSA | 133.83 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 470.56 |
| LogP ≤ 5 | 0.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone 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 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 71811740) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)csc23)cn1.
What is the InChIKey of 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is YEIOZQMKNMXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3S/c22-20-23-9-14(10-24-20)17-19-18(26-21(25-17)29-5-7-32-8-6-29)15(13-33-19)11-27-1-3-28(4-2-27)16(31)12-30/h9-10,13,30H,1-8,11-12H2,(H2,22,23,24).
What are the key properties of 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 470.56 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 71811740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).