About 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol
2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol (PubChem CID 123801116) has the molecular formula C19H29ClN4O4
and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol.
Molecular Properties
| Compound Name | 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol |
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| PubChem CID | 123801116 |
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| Molecular Formula | C19H29ClN4O4 |
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| Molecular Weight | 412.92 g/mol |
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| Exact Mass | 412.19 |
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| IUPAC Name | 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol |
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| SMILES | CC(CC(O)NCCn1c(C2OCC2O)cc2cnc(Cl)nc21)OC(C)(C)C |
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| InChI | InChI=1S/C19H29ClN4O4/c1-11(28-19(2,3)4)7-15(26)21-5-6-24-13(16-14(25)10-27-16)8-12-9-22-18(20)23-17(12)24/h8-9,11,14-16,21,25-26H,5-7,10H2,1-4H3 |
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| InChIKey | VFZDGKRDKHEMCW-UHFFFAOYSA-N |
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| XLogP | 2.02 |
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| TPSA | 101.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 412.92 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol?
The IUPAC name of 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol (CID 123801116) is 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol.
What is the SMILES notation for 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol?
The canonical SMILES for 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol is CC(CC(O)NCCn1c(C2OCC2O)cc2cnc(Cl)nc21)OC(C)(C)C.
What is the InChIKey of 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol?
The InChIKey is VFZDGKRDKHEMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O4/c1-11(28-19(2,3)4)7-15(26)21-5-6-24-13(16-14(25)10-27-16)8-12-9-22-18(20)23-17(12)24/h8-9,11,14-16,21,25-26H,5-7,10H2,1-4H3.
What are the key properties of 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol?
2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol has a molecular weight of 412.92 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol is sourced from PubChem (CID 123801116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).