About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (PubChem CID 162640600) has the molecular formula C27H31ClN7O3P
and a molecular weight of 568.02 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine |
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| PubChem CID | 162640600 |
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| Molecular Formula | C27H31ClN7O3P |
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| Molecular Weight | 568.02 g/mol |
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| Exact Mass | 567.19 |
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| IUPAC Name | 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine |
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| SMILES | COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 |
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| InChI | InChI=1S/C27H31ClN7O3P/c1-34-17-18(15-30-34)19-13-22(24(37-2)14-23(19)35-9-11-38-12-10-35)32-27-29-16-20(28)26(33-27)31-21-7-5-6-8-25(21)39(3,4)36/h5-8,13-17H,9-12H2,1-4H3,(H2,29,31,32,33) |
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| InChIKey | LLUHSVVGRQBIMO-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.02 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (CID 162640600) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?
The InChIKey is LLUHSVVGRQBIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN7O3P/c1-34-17-18(15-30-34)19-13-22(24(37-2)14-23(19)35-9-11-38-12-10-35)32-27-29-16-20(28)26(33-27)31-21-7-5-6-8-25(21)39(3,4)36/h5-8,13-17H,9-12H2,1-4H3,(H2,29,31,32,33).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine has a molecular weight of 568.02 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162640600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).