About 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162356161) has the molecular formula C29H33N9O
and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 162356161 |
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| Molecular Formula | C29H33N9O |
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| Molecular Weight | 523.65 g/mol |
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| Exact Mass | 523.28 |
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| IUPAC Name | 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1 |
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| InChI | InChI=1S/C29H33N9O/c1-3-26(39)37-14-13-24(20-37)38-27-25(33-29(38)32-21-7-5-4-6-8-21)19-30-28(34-27)31-22-9-11-23(12-10-22)36-17-15-35(2)16-18-36/h3-12,19,24H,1,13-18,20H2,2H3,(H,32,33)(H,30,31,34)/t24-/m0/s1 |
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| InChIKey | RGGHJDGRJJWIJE-DEOSSOPVSA-N |
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| XLogP | 4.02 |
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| TPSA | 94.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.65 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162356161) is 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RGGHJDGRJJWIJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N9O/c1-3-26(39)37-14-13-24(20-37)38-27-25(33-29(38)32-21-7-5-4-6-8-21)19-30-28(34-27)31-22-9-11-23(12-10-22)36-17-15-35(2)16-18-36/h3-12,19,24H,1,13-18,20H2,2H3,(H,32,33)(H,30,31,34)/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 523.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).