About 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea
1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 58985644) has the molecular formula C26H28N6O3S2
and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea.
Molecular Properties
| Compound Name | 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea |
|---|
| PubChem CID | 58985644 |
|---|
| Molecular Formula | C26H28N6O3S2 |
|---|
| Molecular Weight | 536.68 g/mol |
|---|
| Exact Mass | 536.17 |
|---|
| IUPAC Name | 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea |
|---|
| SMILES | C[C@H](CO)Nc1nc(Nc2ccc(S(C)(=O)=NC(=O)NCc3ccccc3)cc2)ncc1-c1cccs1 |
|---|
| InChI | InChI=1S/C26H28N6O3S2/c1-18(17-33)29-24-22(23-9-6-14-36-23)16-27-25(31-24)30-20-10-12-21(13-11-20)37(2,35)32-26(34)28-15-19-7-4-3-5-8-19/h3-14,16,18,33H,15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31)/t18-,37?/m1/s1 |
|---|
| InChIKey | JLEPNVUPHAFZEI-RPLKYZAMSA-N |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 128.60 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 536.68 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea 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-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea?
The IUPAC name of 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea (CID 58985644) is 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea is C[C@H](CO)Nc1nc(Nc2ccc(S(C)(=O)=NC(=O)NCc3ccccc3)cc2)ncc1-c1cccs1.
What is the InChIKey of 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea?
The InChIKey is JLEPNVUPHAFZEI-RPLKYZAMSA-N. The full InChI is InChI=1S/C26H28N6O3S2/c1-18(17-33)29-24-22(23-9-6-14-36-23)16-27-25(31-24)30-20-10-12-21(13-11-20)37(2,35)32-26(34)28-15-19-7-4-3-5-8-19/h3-14,16,18,33H,15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31)/t18-,37?/m1/s1.
What are the key properties of 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea?
1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 536.68 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 58985644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).