About 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 58234596) has the molecular formula C28H31N7O3
and a molecular weight of 513.60 g/mol. Its IUPAC name is 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.
Molecular Properties
| Compound Name | 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine |
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| PubChem CID | 58234596 |
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| Molecular Formula | C28H31N7O3 |
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| Molecular Weight | 513.60 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine |
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| SMILES | [C-]#[N+]c1cc(-c2ccc(CN3CCCC3)cc2)ccc1Cn1c(OC)nc2c(N)nc(OCCOC)nc21 |
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| InChI | InChI=1S/C28H31N7O3/c1-30-23-16-21(20-8-6-19(7-9-20)17-34-12-4-5-13-34)10-11-22(23)18-35-26-24(31-28(35)37-3)25(29)32-27(33-26)38-15-14-36-2/h6-11,16H,4-5,12-15,17-18H2,2-3H3,(H2,29,32,33) |
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| InChIKey | NDYGFMWRGDRBRH-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 104.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.60 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (CID 58234596) is 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is [C-]#[N+]c1cc(-c2ccc(CN3CCCC3)cc2)ccc1Cn1c(OC)nc2c(N)nc(OCCOC)nc21.
What is the InChIKey of 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is NDYGFMWRGDRBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-30-23-16-21(20-8-6-19(7-9-20)17-34-12-4-5-13-34)10-11-22(23)18-35-26-24(31-28(35)37-3)25(29)32-27(33-26)38-15-14-36-2/h6-11,16H,4-5,12-15,17-18H2,2-3H3,(H2,29,32,33).
What are the key properties of 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 513.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 58234596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).