About N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (PubChem CID 57496700) has the molecular formula C25H26ClN5O3
and a molecular weight of 479.97 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.
Molecular Properties
| Compound Name | N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide |
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| PubChem CID | 57496700 |
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| Molecular Formula | C25H26ClN5O3 |
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| Molecular Weight | 479.97 g/mol |
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| Exact Mass | 479.17 |
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| IUPAC Name | N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide |
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| SMILES | CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1 |
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| InChI | InChI=1S/C25H26ClN5O3/c1-25(2,3)30-24(33)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)29-23-22-20(27-15-28-23)9-10-31(22)11-12-32/h4-10,13-15,32H,11-12H2,1-3H3,(H,30,33)(H,27,28,29) |
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| InChIKey | HYMYAHJTTZILBA-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 101.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.97 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The IUPAC name of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (CID 57496700) is N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.
What is the SMILES notation for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1.
What is the InChIKey of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The InChIKey is HYMYAHJTTZILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-25(2,3)30-24(33)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)29-23-22-20(27-15-28-23)9-10-31(22)11-12-32/h4-10,13-15,32H,11-12H2,1-3H3,(H,30,33)(H,27,28,29).
What are the key properties of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide has a molecular weight of 479.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 57496700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).