About N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10297223) has the molecular formula C25H29N7O
and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide |
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| PubChem CID | 10297223 |
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| Molecular Formula | C25H29N7O |
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| Molecular Weight | 443.56 g/mol |
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| Exact Mass | 443.24 |
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| IUPAC Name | N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide |
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| SMILES | CC(=O)NCCNc1nc(-c2ccncc2)nc2[nH]c(C)c(CN(C)Cc3ccccc3)c12 |
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| InChI | InChI=1S/C25H29N7O/c1-17-21(16-32(3)15-19-7-5-4-6-8-19)22-24(28-14-13-27-18(2)33)30-23(31-25(22)29-17)20-9-11-26-12-10-20/h4-12H,13-16H2,1-3H3,(H,27,33)(H2,28,29,30,31) |
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| InChIKey | IZBZEVYUZHMYGM-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 98.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 443.56 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10297223) is N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccncc2)nc2[nH]c(C)c(CN(C)Cc3ccccc3)c12.
What is the InChIKey of N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is IZBZEVYUZHMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-21(16-32(3)15-19-7-5-4-6-8-19)22-24(28-14-13-27-18(2)33)30-23(31-25(22)29-17)20-9-11-26-12-10-20/h4-12H,13-16H2,1-3H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 443.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10297223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).