About 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 146887504) has the molecular formula C28H31ClN6O4
and a molecular weight of 551.05 g/mol. Its IUPAC name is 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.
Molecular Properties
| Compound Name | 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one |
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| PubChem CID | 146887504 |
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| Molecular Formula | C28H31ClN6O4 |
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| Molecular Weight | 551.05 g/mol |
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| Exact Mass | 550.21 |
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| IUPAC Name | 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one |
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| SMILES | C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl |
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| InChI | InChI=1S/C28H31ClN6O4/c1-5-21(37)14-19-15-22(38-3)7-9-24(19)31-27-23(29)17-30-28(33-27)32-25-8-6-20(16-26(25)39-4)35-12-10-34(11-13-35)18(2)36/h5-9,15-17H,1,10-14H2,2-4H3,(H2,30,31,32,33) |
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| InChIKey | SXLJYKFIENVWRQ-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 551.05 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (CID 146887504) is 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is SXLJYKFIENVWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-5-21(37)14-19-15-22(38-3)7-9-24(19)31-27-23(29)17-30-28(33-27)32-25-8-6-20(16-26(25)39-4)35-12-10-34(11-13-35)18(2)36/h5-9,15-17H,1,10-14H2,2-4H3,(H2,30,31,32,33).
What are the key properties of 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 551.05 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 146887504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).