About 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione
4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione (PubChem CID 46241064) has the molecular formula C27H30N6O4
and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione.
Molecular Properties
| Compound Name | 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione |
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| PubChem CID | 46241064 |
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| Molecular Formula | C27H30N6O4 |
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| Molecular Weight | 502.58 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione |
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| SMILES | COCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)c2n1 |
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| InChI | InChI=1S/C27H30N6O4/c1-36-14-15-37-27-30-23(28)22-24(31-27)33(26(35)25(34)29-22)17-19-6-10-21(11-7-19)20-8-4-18(5-9-20)16-32-12-2-3-13-32/h4-11H,2-3,12-17H2,1H3,(H,29,34)(H2,28,30,31) |
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| InChIKey | UVATXEMAJFJTPZ-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 128.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.58 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione (CID 46241064) is 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione is COCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)c2n1.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione?
The InChIKey is UVATXEMAJFJTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-36-14-15-37-27-30-23(28)22-24(31-27)33(26(35)25(34)29-22)17-19-6-10-21(11-7-19)20-8-4-18(5-9-20)16-32-12-2-3-13-32/h4-11H,2-3,12-17H2,1H3,(H,29,34)(H2,28,30,31).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione?
4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione has a molecular weight of 502.58 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 46241064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).