About 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine
2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine (PubChem CID 162396660) has the molecular formula C27H29IN6O
and a molecular weight of 580.47 g/mol. Its IUPAC name is 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine.
Molecular Properties
| Compound Name | 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine |
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| PubChem CID | 162396660 |
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| Molecular Formula | C27H29IN6O |
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| Molecular Weight | 580.47 g/mol |
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| Exact Mass | 580.14 |
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| IUPAC Name | 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine |
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| SMILES | Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3[C@H]3CCN(CCN)C3)n2)c1 |
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| InChI | InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1 |
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| InChIKey | FUMVZWZADKRAGU-QFIPXVFZSA-N |
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| XLogP | 5.23 |
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| TPSA | 82.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.47 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine (CID 162396660) is 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3[C@H]3CCN(CCN)C3)n2)c1.
What is the InChIKey of 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine?
The InChIKey is FUMVZWZADKRAGU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine?
2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine has a molecular weight of 580.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 162396660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).