About 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid
3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid (PubChem CID 87129186) has the molecular formula C32H27N7O4S
and a molecular weight of 605.68 g/mol. Its IUPAC name is 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid |
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| PubChem CID | 87129186 |
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| Molecular Formula | C32H27N7O4S |
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| Molecular Weight | 605.68 g/mol |
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| Exact Mass | 605.18 |
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| IUPAC Name | 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid |
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| SMILES | O=S(=O)(O)CCCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1 |
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| InChI | InChI=1S/C32H27N7O4S/c40-44(41,42)21-7-19-34-32-35-20-17-28(37-32)27-12-6-18-33-31(27)43-24-15-13-23(14-16-24)36-30-26-11-5-4-10-25(26)29(38-39-30)22-8-2-1-3-9-22/h1-6,8-18,20H,7,19,21H2,(H,36,39)(H,34,35,37)(H,40,41,42) |
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| InChIKey | NXRJTDNFWVAVLZ-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 152.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.68 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid (CID 87129186) is 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is NXRJTDNFWVAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O4S/c40-44(41,42)21-7-19-34-32-35-20-17-28(37-32)27-12-6-18-33-31(27)43-24-15-13-23(14-16-24)36-30-26-11-5-4-10-25(26)29(38-39-30)22-8-2-1-3-9-22/h1-6,8-18,20H,7,19,21H2,(H,36,39)(H,34,35,37)(H,40,41,42).
What are the key properties of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid?
3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 605.68 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 87129186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).