About N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide (PubChem CID 162646306) has the molecular formula C29H32N8O
and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide.
Molecular Properties
| Compound Name | N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide |
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| PubChem CID | 162646306 |
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| Molecular Formula | C29H32N8O |
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| Molecular Weight | 508.63 g/mol |
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| Exact Mass | 508.27 |
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| IUPAC Name | N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide |
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| SMILES | CCn1cnc2c(Nc3cccc(NC(=O)C#Cc4ccc(C)cc4)c3)nc(N3CCC(N(C)C)C3)nc21 |
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| InChI | InChI=1S/C29H32N8O/c1-5-36-19-30-26-27(33-29(34-28(26)36)37-16-15-24(18-37)35(3)4)32-23-8-6-7-22(17-23)31-25(38)14-13-21-11-9-20(2)10-12-21/h6-12,17,19,24H,5,15-16,18H2,1-4H3,(H,31,38)(H,32,33,34) |
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| InChIKey | WXKKXWUJHNHKQI-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 91.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.63 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide?
The IUPAC name of N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide (CID 162646306) is N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide.
What is the SMILES notation for N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide?
The canonical SMILES for N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide is CCn1cnc2c(Nc3cccc(NC(=O)C#Cc4ccc(C)cc4)c3)nc(N3CCC(N(C)C)C3)nc21.
What is the InChIKey of N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide?
The InChIKey is WXKKXWUJHNHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-5-36-19-30-26-27(33-29(34-28(26)36)37-16-15-24(18-37)35(3)4)32-23-8-6-7-22(17-23)31-25(38)14-13-21-11-9-20(2)10-12-21/h6-12,17,19,24H,5,15-16,18H2,1-4H3,(H,31,38)(H,32,33,34).
What are the key properties of N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide?
N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide has a molecular weight of 508.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 162646306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).