About 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide (PubChem CID 110171974) has the molecular formula C27H28N10O2
and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide |
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| PubChem CID | 110171974 |
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| Molecular Formula | C27H28N10O2 |
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| Molecular Weight | 524.59 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide |
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| SMILES | COc1ccc(-c2cnc3nc(N)nc(N4CCN(/C(=N/c5ccc(C)cc5)NC#N)CC4)c3n2)cc1OC |
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| InChI | InChI=1S/C27H28N10O2/c1-17-4-7-19(8-5-17)32-27(31-16-28)37-12-10-36(11-13-37)25-23-24(34-26(29)35-25)30-15-20(33-23)18-6-9-21(38-2)22(14-18)39-3/h4-9,14-15H,10-13H2,1-3H3,(H,31,32)(H2,29,30,34,35) |
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| InChIKey | LKKGEHFLVAHUCR-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 150.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.59 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide (CID 110171974) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(/C(=N/c5ccc(C)cc5)NC#N)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide?
The InChIKey is LKKGEHFLVAHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O2/c1-17-4-7-19(8-5-17)32-27(31-16-28)37-12-10-36(11-13-37)25-23-24(34-26(29)35-25)30-15-20(33-23)18-6-9-21(38-2)22(14-18)39-3/h4-9,14-15H,10-13H2,1-3H3,(H,31,32)(H2,29,30,34,35).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide has a molecular weight of 524.59 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 110171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).