About 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 59491547) has the molecular formula C27H24N8OS
and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile.
Molecular Properties
| Compound Name | 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile |
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| PubChem CID | 59491547 |
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| Molecular Formula | C27H24N8OS |
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| Molecular Weight | 508.61 g/mol |
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| Exact Mass | 508.18 |
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| IUPAC Name | 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile |
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| SMILES | Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(Cn2cnc(C#N)c2C#N)cc1 |
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| InChI | InChI=1S/C27H24N8OS/c1-19-16-30-27(32-21-4-6-22(7-5-21)34-10-12-36-13-11-34)33-26(19)37-23-8-2-20(3-9-23)17-35-18-31-24(14-28)25(35)15-29/h2-9,16,18H,10-13,17H2,1H3,(H,30,32,33) |
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| InChIKey | YMLIZQQZMPXOGZ-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 115.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.61 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile (CID 59491547) is 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(Cn2cnc(C#N)c2C#N)cc1.
What is the InChIKey of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is YMLIZQQZMPXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-19-16-30-27(32-21-4-6-22(7-5-21)34-10-12-36-13-11-34)33-26(19)37-23-8-2-20(3-9-23)17-35-18-31-24(14-28)25(35)15-29/h2-9,16,18H,10-13,17H2,1H3,(H,30,32,33).
What are the key properties of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 508.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 59491547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).