About 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 147361699) has the molecular formula C28H33N7O4
and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.
Molecular Properties
| Compound Name | 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one |
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| PubChem CID | 147361699 |
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| Molecular Formula | C28H33N7O4 |
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| Molecular Weight | 531.62 g/mol |
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| Exact Mass | 531.26 |
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| IUPAC Name | 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one |
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| SMILES | C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C |
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| InChI | InChI=1S/C28H33N7O4/c1-6-22(37)13-20-14-23(38-4)7-8-24(20)31-27-18(2)17-29-28(33-27)30-21-15-25(32-26(16-21)39-5)35-11-9-34(10-12-35)19(3)36/h6-8,14-17H,1,9-13H2,2-5H3,(H2,29,30,31,32,33) |
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| InChIKey | DHJVHYPXQDUTQY-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 121.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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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 | 531.62 |
| LogP ≤ 5 | 3.65 |
| 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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Analyze 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (CID 147361699) is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.
What is the InChIKey of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is DHJVHYPXQDUTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-6-22(37)13-20-14-23(38-4)7-8-24(20)31-27-18(2)17-29-28(33-27)30-21-15-25(32-26(16-21)39-5)35-11-9-34(10-12-35)19(3)36/h6-8,14-17H,1,9-13H2,2-5H3,(H2,29,30,31,32,33).
What are the key properties of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 531.62 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 147361699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).