About 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 134579148) has the molecular formula C27H33N7O2S
and a molecular weight of 519.68 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.
Molecular Properties
| Compound Name | 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide |
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| PubChem CID | 134579148 |
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| Molecular Formula | C27H33N7O2S |
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| Molecular Weight | 519.68 g/mol |
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| Exact Mass | 519.24 |
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| IUPAC Name | 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide |
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| SMILES | CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-22-6-5-7-24(18-22)34-13-12-20-19-28-26(30-25(20)34)29-21-8-10-23(11-9-21)33-16-14-32(4)15-17-33/h5-13,18-19,31H,14-17H2,1-4H3,(H,28,29,30) |
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| InChIKey | HIQLPUWZZLSNFO-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 95.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.68 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 134579148) is 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The InChIKey is HIQLPUWZZLSNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-22-6-5-7-24(18-22)34-13-12-20-19-28-26(30-25(20)34)29-21-8-10-23(11-9-21)33-16-14-32(4)15-17-33/h5-13,18-19,31H,14-17H2,1-4H3,(H,28,29,30).
What are the key properties of 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 519.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 134579148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).