About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide (PubChem CID 51353300) has the molecular formula C28H35N7O2
and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide.
Molecular Properties
| Compound Name | 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide |
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| PubChem CID | 51353300 |
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| Molecular Formula | C28H35N7O2 |
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| Molecular Weight | 501.64 g/mol |
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| Exact Mass | 501.29 |
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| IUPAC Name | 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide |
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| SMILES | CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2ncccn2)ccc1C |
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| InChI | InChI=1S/C28H35N7O2/c1-4-29-14-15-30-26(36)19-34(25-16-22(11-10-21(25)2)28-31-12-7-13-32-28)20-27(37)33(3)35-17-23-8-5-6-9-24(23)18-35/h5-13,16,29H,4,14-15,17-20H2,1-3H3,(H,30,36) |
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| InChIKey | LDKRTTFYGHQUOM-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 93.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.64 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide (CID 51353300) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2ncccn2)ccc1C.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide?
The InChIKey is LDKRTTFYGHQUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-4-29-14-15-30-26(36)19-34(25-16-22(11-10-21(25)2)28-31-12-7-13-32-28)20-27(37)33(3)35-17-23-8-5-6-9-24(23)18-35/h5-13,16,29H,4,14-15,17-20H2,1-3H3,(H,30,36).
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide has a molecular weight of 501.64 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)-N-[2-(ethylamino)ethyl]acetamide is sourced from PubChem (CID 51353300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).