About 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 172622665) has the molecular formula C28H34BrN6O3P
and a molecular weight of 613.50 g/mol. Its IUPAC name is 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one.
Molecular Properties
| Compound Name | 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one |
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| PubChem CID | 172622665 |
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| Molecular Formula | C28H34BrN6O3P |
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| Molecular Weight | 613.50 g/mol |
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| Exact Mass | 612.16 |
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| IUPAC Name | 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one |
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| SMILES | CC1(C)C(=O)N(CCN2CCOCC2)c2ccc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc21 |
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| InChI | InChI=1S/C28H34BrN6O3P/c1-28(2)20-17-19(9-10-23(20)35(26(28)36)12-11-34-13-15-38-16-14-34)31-27-30-18-21(29)25(33-27)32-22-7-5-6-8-24(22)39(3,4)37/h5-10,17-18H,11-16H2,1-4H3,(H2,30,31,32,33) |
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| InChIKey | XBPOLECAOPYZMV-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 99.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.50 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one (CID 172622665) is 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one is CC1(C)C(=O)N(CCN2CCOCC2)c2ccc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)cc21.
What is the InChIKey of 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is XBPOLECAOPYZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN6O3P/c1-28(2)20-17-19(9-10-23(20)35(26(28)36)12-11-34-13-15-38-16-14-34)31-27-30-18-21(29)25(33-27)32-22-7-5-6-8-24(22)39(3,4)37/h5-10,17-18H,11-16H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one?
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 613.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 172622665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).