About 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide
5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 58861827) has the molecular formula C23H26ClN7O3S2
and a molecular weight of 548.09 g/mol. Its IUPAC name is 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide.
Molecular Properties
| Compound Name | 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide |
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| PubChem CID | 58861827 |
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| Molecular Formula | C23H26ClN7O3S2 |
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| Molecular Weight | 548.09 g/mol |
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| Exact Mass | 547.12 |
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| IUPAC Name | 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide |
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| SMILES | Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1ccc(Cl)s1 |
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| InChI | InChI=1S/C23H26ClN7O3S2/c1-15-13-16(3-4-18(15)29-36(32,33)20-6-5-19(24)35-20)21-17-14-26-23(27-22(17)30(2)28-21)25-7-8-31-9-11-34-12-10-31/h3-6,13-14,29H,7-12H2,1-2H3,(H,25,26,27) |
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| InChIKey | NCNAHXRDJCMPDE-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 114.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.09 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide (CID 58861827) is 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is NCNAHXRDJCMPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3S2/c1-15-13-16(3-4-18(15)29-36(32,33)20-6-5-19(24)35-20)21-17-14-26-23(27-22(17)30(2)28-21)25-7-8-31-9-11-34-12-10-31/h3-6,13-14,29H,7-12H2,1-2H3,(H,25,26,27).
What are the key properties of 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide?
5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 548.09 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58861827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).