About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide (PubChem CID 129281613) has the molecular formula C28H33ClN6O4S
and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide |
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| PubChem CID | 129281613 |
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| Molecular Formula | C28H33ClN6O4S |
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| Molecular Weight | 585.13 g/mol |
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| Exact Mass | 584.20 |
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| IUPAC Name | N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCCC1 |
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| InChI | InChI=1S/C28H33ClN6O4S/c1-5-26(36)31-21-15-22(24(39-4)16-23(21)35-13-9-6-10-14-35)33-28-30-17-19(29)27(34-28)32-20-11-7-8-12-25(20)40(37,38)18(2)3/h5,7-8,11-12,15-18H,1,6,9-10,13-14H2,2-4H3,(H,31,36)(H2,30,32,33,34) |
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| InChIKey | USGGKDRTJWFPLK-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 125.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.13 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide (CID 129281613) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCCC1.
What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?
The InChIKey is USGGKDRTJWFPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-5-26(36)31-21-15-22(24(39-4)16-23(21)35-13-9-6-10-14-35)33-28-30-17-19(29)27(34-28)32-20-11-7-8-12-25(20)40(37,38)18(2)3/h5,7-8,11-12,15-18H,1,6,9-10,13-14H2,2-4H3,(H,31,36)(H2,30,32,33,34).
What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide has a molecular weight of 585.13 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 129281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).