About tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 162652471) has the molecular formula C31H39N9O2
and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate |
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| PubChem CID | 162652471 |
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| Molecular Formula | C31H39N9O2 |
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| Molecular Weight | 569.71 g/mol |
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| Exact Mass | 569.32 |
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| IUPAC Name | tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate |
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| SMILES | CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)39-15-14-25(21-39)40-27-26(35-29(40)34-22-8-6-5-7-9-22)20-32-28(36-27)33-23-10-12-24(13-11-23)38-18-16-37(4)17-19-38/h5-13,20,25H,14-19,21H2,1-4H3,(H,34,35)(H,32,33,36)/t25-/m0/s1 |
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| InChIKey | WMFXGHPHSNXKHM-VWLOTQADSA-N |
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| XLogP | 5.25 |
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| TPSA | 103.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.71 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 2 |
| 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 tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate (CID 162652471) is tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@H]5CCN(C(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.
What is the InChIKey of tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is WMFXGHPHSNXKHM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)39-15-14-25(21-39)40-27-26(35-29(40)34-22-8-6-5-7-9-22)20-32-28(36-27)33-23-10-12-24(13-11-23)38-18-16-37(4)17-19-38/h5-13,20,25H,14-19,21H2,1-4H3,(H,34,35)(H,32,33,36)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162652471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).