About N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide
N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide (PubChem CID 134449968) has the molecular formula C26H32ClN5O4S
and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide.
Molecular Properties
| Compound Name | N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide |
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| PubChem CID | 134449968 |
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| Molecular Formula | C26H32ClN5O4S |
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| Molecular Weight | 546.09 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide |
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| SMILES | COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |
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| InChI | InChI=1S/C26H32ClN5O4S/c1-16(2)37(34,35)23-10-8-7-9-20(23)30-24-19(27)13-29-25(32-24)31-21-11-17(3)18(12-22(21)36-6)26(4,5)14-28-15-33/h7-13,15-16H,14H2,1-6H3,(H,28,33)(H2,29,30,31,32) |
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| InChIKey | YQXBTLYMIWQFAN-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 122.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.09 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?
The IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide (CID 134449968) is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide.
What is the SMILES notation for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?
The canonical SMILES for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide is COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?
The InChIKey is YQXBTLYMIWQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4S/c1-16(2)37(34,35)23-10-8-7-9-20(23)30-24-19(27)13-29-25(32-24)31-21-11-17(3)18(12-22(21)36-6)26(4,5)14-28-15-33/h7-13,15-16H,14H2,1-6H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?
N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide has a molecular weight of 546.09 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide is sourced from PubChem (CID 134449968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).