About (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678740) has the molecular formula C26H37N7O5
and a molecular weight of 527.63 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid |
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| PubChem CID | 16678740 |
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| Molecular Formula | C26H37N7O5 |
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| Molecular Weight | 527.63 g/mol |
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| Exact Mass | 527.29 |
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| IUPAC Name | (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid |
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| SMILES | CCN(CC)c1ncc(N(C)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 |
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| InChI | InChI=1S/C26H37N7O5/c1-6-32(7-2)24-27-17-21(31(5)25(36)30(3)4)22(29-24)28-20(23(34)35)16-18-10-12-19(13-11-18)38-26(37)33-14-8-9-15-33/h10-13,17,20H,6-9,14-16H2,1-5H3,(H,34,35)(H,27,28,29)/t20-/m0/s1 |
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| InChIKey | DJXGFMXKGQRIGE-FQEVSTJZSA-N |
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| XLogP | 3.14 |
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| TPSA | 131.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 527.63 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678740) is (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(C)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is DJXGFMXKGQRIGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N7O5/c1-6-32(7-2)24-27-17-21(31(5)25(36)30(3)4)22(29-24)28-20(23(34)35)16-18-10-12-19(13-11-18)38-26(37)33-14-8-9-15-33/h10-13,17,20H,6-9,14-16H2,1-5H3,(H,34,35)(H,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 527.63 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).