About 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171771822) has the molecular formula C32H37FN8O4S
and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 171771822 |
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| Molecular Formula | C32H37FN8O4S |
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| Molecular Weight | 648.77 g/mol |
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| Exact Mass | 648.26 |
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| IUPAC Name | 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| SMILES | C=C(C(N)=O)c1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C |
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| InChI | InChI=1S/C32H37FN8O4S/c1-20-11-13-22(14-12-20)46(43,44)39-26-10-8-7-9-25(26)36-31-24(33)19-35-32(38-31)37-27-17-23(21(2)30(34)42)28(18-29(27)45-6)41(5)16-15-40(3)4/h7-14,17-19,39H,2,15-16H2,1,3-6H3,(H2,34,42)(H2,35,36,37,38) |
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| InChIKey | CHACDDAIKROOFK-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 154.81 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 648.77 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 171771822) is 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is CHACDDAIKROOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O4S/c1-20-11-13-22(14-12-20)46(43,44)39-26-10-8-7-9-25(26)36-31-24(33)19-35-32(38-31)37-27-17-23(21(2)30(34)42)28(18-29(27)45-6)41(5)16-15-40(3)4/h7-14,17-19,39H,2,15-16H2,1,3-6H3,(H2,34,42)(H2,35,36,37,38).
What are the key properties of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.77 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171771822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).