About 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379902) has the molecular formula C26H35N5O3
and a molecular weight of 465.60 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
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| PubChem CID | 177379902 |
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| Molecular Formula | C26H35N5O3 |
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| Molecular Weight | 465.60 g/mol |
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| Exact Mass | 465.27 |
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| IUPAC Name | 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
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| SMILES | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCN(C)C)c2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C26H35N5O3/c1-20(21-7-5-4-6-8-21)17-23(32)29-13-10-26(34,11-14-29)18-31-19-27-24-22(25(31)33)9-12-30(24)16-15-28(2)3/h4-9,12,19-20,34H,10-11,13-18H2,1-3H3/t20-/m1/s1 |
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| InChIKey | ZXZNUPTVCAUDME-HXUWFJFHSA-N |
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| XLogP | 2.31 |
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| TPSA | 83.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 465.60 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 177379902) is 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCN(C)C)c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZXZNUPTVCAUDME-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-20(21-7-5-4-6-8-21)17-23(32)29-13-10-26(34,11-14-29)18-31-19-27-24-22(25(31)33)9-12-30(24)16-15-28(2)3/h4-9,12,19-20,34H,10-11,13-18H2,1-3H3/t20-/m1/s1.
What are the key properties of 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).