About 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079235) has the molecular formula C33H39N9O3
and a molecular weight of 609.74 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one |
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| PubChem CID | 117079235 |
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| Molecular Formula | C33H39N9O3 |
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| Molecular Weight | 609.74 g/mol |
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| Exact Mass | 609.32 |
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| IUPAC Name | 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one |
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| SMILES | CN1CCN(C(=O)c2ccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C33H39N9O3/c1-38-13-15-41(16-14-38)33(44)25-6-4-24(5-7-25)30-36-31(35-26-8-10-27(11-9-26)39-19-21-45-22-20-39)29-32(37-30)42(23-34-29)18-17-40-12-2-3-28(40)43/h4-11,23H,2-3,12-22H2,1H3,(H,35,36,37) |
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| InChIKey | VJOVQYRTGJSRQM-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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| TPSA | 111.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 609.74 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079235) is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one is CN1CCN(C(=O)c2ccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is VJOVQYRTGJSRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-38-13-15-41(16-14-38)33(44)25-6-4-24(5-7-25)30-36-31(35-26-8-10-27(11-9-26)39-19-21-45-22-20-39)29-32(37-30)42(23-34-29)18-17-40-12-2-3-28(40)43/h4-11,23H,2-3,12-22H2,1H3,(H,35,36,37).
What are the key properties of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 609.74 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).