About 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide (PubChem CID 58235519) has the molecular formula C28H37ClN6O4S
and a molecular weight of 589.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide |
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| PubChem CID | 58235519 |
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| Molecular Formula | C28H37ClN6O4S |
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| Molecular Weight | 589.16 g/mol |
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| Exact Mass | 588.23 |
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| IUPAC Name | 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide |
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| SMILES | CCC(CC)NS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OCCN3CCCC3)ccc2OC)ncc1Cl |
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| InChI | InChI=1S/C28H37ClN6O4S/c1-4-20(5-2)34-40(36,37)26-11-7-6-10-23(26)31-27-22(29)19-30-28(33-27)32-24-18-21(12-13-25(24)38-3)39-17-16-35-14-8-9-15-35/h6-7,10-13,18-20,34H,4-5,8-9,14-17H2,1-3H3,(H2,30,31,32,33) |
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| InChIKey | NWXABQFMKNJPSA-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 117.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.16 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide (CID 58235519) is 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OCCN3CCCC3)ccc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is NWXABQFMKNJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4S/c1-4-20(5-2)34-40(36,37)26-11-7-6-10-23(26)31-27-22(29)19-30-28(33-27)32-24-18-21(12-13-25(24)38-3)39-17-16-35-14-8-9-15-35/h6-7,10-13,18-20,34H,4-5,8-9,14-17H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 589.16 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 58235519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).