About N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide
N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 154078921) has the molecular formula C21H31N9O3S
and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide |
|---|
| PubChem CID | 154078921 |
|---|
| Molecular Formula | C21H31N9O3S |
|---|
| Molecular Weight | 489.61 g/mol |
|---|
| Exact Mass | 489.23 |
|---|
| IUPAC Name | N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide |
|---|
| SMILES | COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nc(N)cc(NC(=O)C=CCN(C)C)n1 |
|---|
| InChI | InChI=1S/C21H31N9O3S/c1-28(2)8-6-7-16(31)24-15-13-14(22)23-21(25-15)34-17-18(32-4)26-20(27-19(17)33-5)30-11-9-29(3)10-12-30/h6-7,13H,8-12H2,1-5H3,(H3,22,23,24,25,31) |
|---|
| InChIKey | XYDDQKZAXGDWGB-UHFFFAOYSA-N |
|---|
| XLogP | 0.83 |
|---|
| TPSA | 134.86 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 489.61 |
| LogP ≤ 5 | 0.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide 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 N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide (CID 154078921) is N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide is COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nc(N)cc(NC(=O)C=CCN(C)C)n1.
What is the InChIKey of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XYDDQKZAXGDWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O3S/c1-28(2)8-6-7-16(31)24-15-13-14(22)23-21(25-15)34-17-18(32-4)26-20(27-19(17)33-5)30-11-9-29(3)10-12-30/h6-7,13H,8-12H2,1-5H3,(H3,22,23,24,25,31).
What are the key properties of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?
N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 489.61 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 154078921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).