About 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine
5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 155425862) has the molecular formula C29H37N5O2
and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine |
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| PubChem CID | 155425862 |
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| Molecular Formula | C29H37N5O2 |
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| Molecular Weight | 487.65 g/mol |
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| Exact Mass | 487.29 |
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| IUPAC Name | 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine |
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| SMILES | C=C(OC(C)(C)C)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3cn[nH]c3)c2)ccc1C1CCOCC1 |
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| InChI | InChI=1S/C29H37N5O2/c1-19(36-29(2,3)4)34-11-5-6-27(34)26-14-21(7-8-24(26)20-9-12-35-13-10-20)22-15-25(28(30)31-16-22)23-17-32-33-18-23/h7-8,14-18,20,27H,1,5-6,9-13H2,2-4H3,(H2,30,31)(H,32,33)/t27-/m0/s1 |
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| InChIKey | QAQORMQSBAOANZ-MHZLTWQESA-N |
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| XLogP | 6.04 |
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| TPSA | 89.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 487.65 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Analyze 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine (CID 155425862) is 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine is C=C(OC(C)(C)C)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3cn[nH]c3)c2)ccc1C1CCOCC1.
What is the InChIKey of 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is QAQORMQSBAOANZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N5O2/c1-19(36-29(2,3)4)34-11-5-6-27(34)26-14-21(7-8-24(26)20-9-12-35-13-10-20)22-15-25(28(30)31-16-22)23-17-32-33-18-23/h7-8,14-18,20,27H,1,5-6,9-13H2,2-4H3,(H2,30,31)(H,32,33)/t27-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine?
5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 487.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 155425862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).