About 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234486) has the molecular formula C27H30FN5O3
and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 58234486 |
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| Molecular Formula | C27H30FN5O3 |
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| Molecular Weight | 491.57 g/mol |
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| Exact Mass | 491.23 |
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| IUPAC Name | 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1F)C(=O)C2 |
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| InChI | InChI=1S/C27H30FN5O3/c1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-21-9-8-20(14-23(21)28)19-6-4-18(5-7-19)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31) |
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| InChIKey | BJIHZEPTZHOINW-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 93.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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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 | 491.57 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234486) is 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1F)C(=O)C2.
What is the InChIKey of 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BJIHZEPTZHOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-21-9-8-20(14-23(21)28)19-6-4-18(5-7-19)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31).
What are the key properties of 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 491.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).