About 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione
4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione (PubChem CID 46217619) has the molecular formula C25H26N8OS
and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione.
Molecular Properties
| Compound Name | 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione |
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| PubChem CID | 46217619 |
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| Molecular Formula | C25H26N8OS |
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| Molecular Weight | 486.61 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione |
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| SMILES | COc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)nc3nc(=S)[nH]c(N)c23)cc1 |
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| InChI | InChI=1S/C25H26N8OS/c1-32-11-13-33(14-12-32)31-30-18-7-3-17(4-8-18)21-15-20(16-5-9-19(34-2)10-6-16)22-23(26)28-25(35)29-24(22)27-21/h3-10,15H,11-14H2,1-2H3,(H3,26,27,28,29,35)/b31-30+ |
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| InChIKey | FCVZVHUMVCSZNQ-NVQSTNCTSA-N |
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| XLogP | 4.86 |
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| TPSA | 108.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.61 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione (CID 46217619) is 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)nc3nc(=S)[nH]c(N)c23)cc1.
What is the InChIKey of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is FCVZVHUMVCSZNQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-32-11-13-33(14-12-32)31-30-18-7-3-17(4-8-18)21-15-20(16-5-9-19(34-2)10-6-16)22-23(26)28-25(35)29-24(22)27-21/h3-10,15H,11-14H2,1-2H3,(H3,26,27,28,29,35)/b31-30+.
What are the key properties of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 486.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 46217619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).