About 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 164616208) has the molecular formula C24H29N7O5S
and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide |
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| PubChem CID | 164616208 |
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| Molecular Formula | C24H29N7O5S |
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| Molecular Weight | 527.61 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide |
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| SMILES | COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(N3CCOCC3)cc2)nc(S(C)(=O)=O)n1 |
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| InChI | InChI=1S/C24H29N7O5S/c1-35-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)37(2,33)34)28-17-5-7-18(8-6-17)31-12-14-36-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30) |
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| InChIKey | HXMIFXUWDMTKON-UHFFFAOYSA-N |
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| XLogP | 1.71 |
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| TPSA | 147.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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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 | 527.61 |
| LogP ≤ 5 | 1.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (CID 164616208) is 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(N3CCOCC3)cc2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is HXMIFXUWDMTKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-35-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)37(2,33)34)28-17-5-7-18(8-6-17)31-12-14-36-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30).
What are the key properties of 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 164616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).