About 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 157121269) has the molecular formula C27H30ClN7O4
and a molecular weight of 552.04 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-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-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one |
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| PubChem CID | 157121269 |
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| Molecular Formula | C27H30ClN7O4 |
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| Molecular Weight | 552.04 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-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)ncc1Cl |
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| InChI | InChI=1S/C27H30ClN7O4/c1-5-20(37)12-18-13-21(38-3)6-7-23(18)31-26-22(28)16-29-27(33-26)30-19-14-24(32-25(15-19)39-4)35-10-8-34(9-11-35)17(2)36/h5-7,13-16H,1,8-12H2,2-4H3,(H2,29,30,31,32,33) |
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| InChIKey | IIEYSWOIKBUHEM-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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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 | 552.04 |
| LogP ≤ 5 | 4.00 |
| 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-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (CID 157121269) is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-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)ncc1Cl.
What is the InChIKey of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is IIEYSWOIKBUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-5-20(37)12-18-13-21(38-3)6-7-23(18)31-26-22(28)16-29-27(33-26)30-19-14-24(32-25(15-19)39-4)35-10-8-34(9-11-35)17(2)36/h5-7,13-16H,1,8-12H2,2-4H3,(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-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 552.04 g/mol, XLogP of 4.00, 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-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 157121269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).