About 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162356165) has the molecular formula C29H34N10O
and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 162356165 |
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| Molecular Formula | C29H34N10O |
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| Molecular Weight | 538.66 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC(n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)CC1 |
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| InChI | InChI=1S/C29H34N10O/c1-3-26(40)38-13-11-23(12-14-38)39-27-24(34-29(39)33-21-7-5-4-6-8-21)20-31-28(35-27)32-22-9-10-25(30-19-22)37-17-15-36(2)16-18-37/h3-10,19-20,23H,1,11-18H2,2H3,(H,33,34)(H,31,32,35) |
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| InChIKey | CERMSRWDXMMSRB-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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| TPSA | 107.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.66 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 162356165) is 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)CC1.
What is the InChIKey of 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CERMSRWDXMMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O/c1-3-26(40)38-13-11-23(12-14-38)39-27-24(34-29(39)33-21-7-5-4-6-8-21)20-31-28(35-27)32-22-9-10-25(30-19-22)37-17-15-36(2)16-18-37/h3-10,19-20,23H,1,11-18H2,2H3,(H,33,34)(H,31,32,35).
What are the key properties of 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 538.66 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162356165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).