About 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (PubChem CID 161068416) has the molecular formula C28H24BrN5OS
and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.
Molecular Properties
| Compound Name | 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione |
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| PubChem CID | 161068416 |
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| Molecular Formula | C28H24BrN5OS |
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| Molecular Weight | 558.51 g/mol |
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| Exact Mass | 557.09 |
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| IUPAC Name | 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione |
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| SMILES | COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1 |
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| InChI | InChI=1S/C28H24BrN5OS/c1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(36)16-20-15-21(29)8-9-25(20)35-2/h3-13,15,17H,14,16H2,1-2H3,(H,31,32,33) |
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| InChIKey | UEIJQOXAAGZQDW-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 64.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.51 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (CID 161068416) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The InChIKey is UEIJQOXAAGZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5OS/c1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(36)16-20-15-21(29)8-9-25(20)35-2/h3-13,15,17H,14,16H2,1-2H3,(H,31,32,33).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione has a molecular weight of 558.51 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is sourced from PubChem (CID 161068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).