About 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 89095337) has the molecular formula C25H29N7O4
and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 89095337 |
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| Molecular Formula | C25H29N7O4 |
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| Molecular Weight | 491.55 g/mol |
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| Exact Mass | 491.23 |
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| IUPAC Name | 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone |
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| SMILES | Nc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1 |
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| InChI | InChI=1S/C25H29N7O4/c26-20-13-17(1-3-22(20)36-19-6-8-32(15-19)24(34)16-33)21-5-7-27-25(30-21)29-18-2-4-23(28-14-18)31-9-11-35-12-10-31/h1-5,7,13-14,19,33H,6,8-12,15-16,26H2,(H,27,29,30)/t19-/m1/s1 |
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| InChIKey | VFBPVFDTEKOIDL-LJQANCHMSA-N |
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| XLogP | 1.67 |
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| TPSA | 138.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 491.55 |
| LogP ≤ 5 | 1.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone (CID 89095337) is 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone is Nc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1.
What is the InChIKey of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is VFBPVFDTEKOIDL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N7O4/c26-20-13-17(1-3-22(20)36-19-6-8-32(15-19)24(34)16-33)21-5-7-27-25(30-21)29-18-2-4-23(28-14-18)31-9-11-35-12-10-31/h1-5,7,13-14,19,33H,6,8-12,15-16,26H2,(H,27,29,30)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 491.55 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 89095337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).