About 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (PubChem CID 130214323) has the molecular formula C31H29N4O3S-
and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.
Molecular Properties
| Compound Name | 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate |
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| PubChem CID | 130214323 |
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| Molecular Formula | C31H29N4O3S- |
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| Molecular Weight | 537.67 g/mol |
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| Exact Mass | 537.20 |
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| IUPAC Name | 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate |
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| SMILES | O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)CC5)cc4)cnc23)c2ccccc12 |
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| InChI | InChI=1S/C31H30N4O3S/c36-39(37)29-13-12-26(25-6-2-3-7-27(25)29)28-19-33-35-20-23(18-32-30(28)35)22-8-10-24(11-9-22)38-31(14-15-31)21-34-16-4-1-5-17-34/h2-3,6-13,18-20H,1,4-5,14-17,21H2,(H,36,37)/p-1 |
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| InChIKey | LOYAAYZVAXESSZ-UHFFFAOYSA-M |
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| XLogP | 5.85 |
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| TPSA | 82.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.67 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The IUPAC name of 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (CID 130214323) is 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.
What is the SMILES notation for 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The canonical SMILES for 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)CC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
The InChIKey is LOYAAYZVAXESSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N4O3S/c36-39(37)29-13-12-26(25-6-2-3-7-27(25)29)28-19-33-35-20-23(18-32-30(28)35)22-8-10-24(11-9-22)38-31(14-15-31)21-34-16-4-1-5-17-34/h2-3,6-13,18-20H,1,4-5,14-17,21H2,(H,36,37)/p-1.
What are the key properties of 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?
4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate has a molecular weight of 537.67 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is sourced from PubChem (CID 130214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).