About 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 57406764) has the molecular formula C28H30N6O3S
and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide |
|---|
| PubChem CID | 57406764 |
|---|
| Molecular Formula | C28H30N6O3S |
|---|
| Molecular Weight | 530.65 g/mol |
|---|
| Exact Mass | 530.21 |
|---|
| IUPAC Name | 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide |
|---|
| SMILES | COCCNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(-c5csc(C)n5)cn4)CCOCC3)cc2)cn1 |
|---|
| InChI | InChI=1S/C28H30N6O3S/c1-19-33-24(18-38-19)21-5-8-25(30-15-21)34-26(35)28(9-12-37-13-10-28)23-6-3-20(4-7-23)22-16-31-27(32-17-22)29-11-14-36-2/h3-8,15-18H,9-14H2,1-2H3,(H,29,31,32)(H,30,34,35) |
|---|
| InChIKey | UFOQECXOUYBWIC-UHFFFAOYSA-N |
|---|
| XLogP | 4.72 |
|---|
| TPSA | 111.15 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.65 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide 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 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (CID 57406764) is 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is COCCNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(-c5csc(C)n5)cn4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is UFOQECXOUYBWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-19-33-24(18-38-19)21-5-8-25(30-15-21)34-26(35)28(9-12-37-13-10-28)23-6-3-20(4-7-23)22-16-31-27(32-17-22)29-11-14-36-2/h3-8,15-18H,9-14H2,1-2H3,(H,29,31,32)(H,30,34,35).
What are the key properties of 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 57406764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).