About [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
[4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58886227) has the molecular formula C26H29ClN4O2S
and a molecular weight of 497.06 g/mol. Its IUPAC name is [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 58886227 |
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| Molecular Formula | C26H29ClN4O2S |
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| Molecular Weight | 497.06 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(Cl)s1 |
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| InChI | InChI=1S/C26H29ClN4O2S/c27-24-8-7-22(34-24)17-33-23-15-20(16-29-25(23)28)18-3-5-19(6-4-18)26(32)31-13-9-21(10-14-31)30-11-1-2-12-30/h3-8,15-16,21H,1-2,9-14,17H2,(H2,28,29) |
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| InChIKey | PHNKSTKWVAUEAB-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 71.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.06 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58886227) is [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(Cl)s1.
What is the InChIKey of [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is PHNKSTKWVAUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c27-24-8-7-22(34-24)17-33-23-15-20(16-29-25(23)28)18-3-5-19(6-4-18)26(32)31-13-9-21(10-14-31)30-11-1-2-12-30/h3-8,15-16,21H,1-2,9-14,17H2,(H2,28,29).
What are the key properties of [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 497.06 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58886227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).